Cas no 58435-43-1 (Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester)
![Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester structure](https://ossimg.kuujia.com/scimg/58500/58435-43-1x500.png)
58435-43-1 structure
Product Name:Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester
CAS No:58435-43-1
MF:C15H14O2S
MW:258.335463047028
CID:342081
PubChem ID:775668
Update Time:2025-04-19
Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester
- methyl 2-benzylsulfanylbenzoate
- SCHEMBL8628655
- methyl 2-(benzylthio)benzoate
- 58435-43-1
- BRD-K05229970-001-01-9
- OHDNBRPHQQYIHN-UHFFFAOYSA-N
- AKOS000282549
- DTXSID20354532
-
- Inchi： 1S/C15H14O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
- InChI Key： OHDNBRPHQQYIHN-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1C(=O)OC)CC1C=CC=CC=1
Computed Properties
- Exact Mass: 258.07152
- Monoisotopic Mass: 258.07145086g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 5
- Complexity: 261
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.8
- Topological Polar Surface Area: 51.6?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester Related Literature
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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