Cas no 91642-71-6 (1,3-Benzenedicarboxylicacid, 5-[(butylamino)sulfonyl]-)
![1,3-Benzenedicarboxylicacid, 5-[(butylamino)sulfonyl]- structure](https://ossimg.kuujia.com/scimg/92000/91642-71-6x500.png)
91642-71-6 structure
Product Name:1,3-Benzenedicarboxylicacid, 5-[(butylamino)sulfonyl]-
CAS No:91642-71-6
MF:C12H15NO6S
MW:301.31560254097
CID:817256
PubChem ID:257555
Update Time:2025-04-19
1,3-Benzenedicarboxylicacid, 5-[(butylamino)sulfonyl]- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzenedicarboxylicacid, 5-[(butylamino)sulfonyl]-
- 5-(butylsulfamoyl)benzene-1,3-dicarboxylic acid
- DTXSID20292809
- NSC-85662
- NSC85662
- 91642-71-6
-
- Inchi： 1S/C12H15NO6S/c1-2-3-4-13-20(18,19)10-6-8(11(14)15)5-9(7-10)12(16)17/h5-7,13H,2-4H2,1H3,(H,14,15)(H,16,17)
- InChI Key： PSUXUHBQSMBANN-UHFFFAOYSA-N
- SMILES： S(C1C=C(C(=O)O)C=C(C(=O)O)C=1)(NCCCC)(=O)=O
Computed Properties
- Exact Mass: 301.062
- Monoisotopic Mass: 301.062
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 20
- Rotatable Bond Count: 7
- Complexity: 433
- 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: 1.2
- Topological Polar Surface Area: 129?2
Experimental Properties
- Density: 1.404
- Boiling Point: 562.3°Cat760mmHg
- Flash Point: 293.9°C
- Refractive Index: 1.568
- PSA: 129.15000
- LogP: 2.63310
1,3-Benzenedicarboxylicacid, 5-[(butylamino)sulfonyl]- Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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