Cas no 5445-04-5 ( )
structure
Product Name:
CAS No:5445-04-5
MF:C9H10ClNO4S
MW:263.698000431061
CID:941340
PubChem ID:3816439
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- NSC19435; SureCN7867063; 2-amino-3-(4-chloro-benzenesulfonyl)-propionic acid; AC1MXJ7H; AKOS014779814; 2-Amino-3-(4-chlor-benzolsulfonyl)-propionsaeure;
- DTXSID30396827
- AKOS014779814
- NSC-19435
- 5445-04-5
- 2-amino-3-(4-chlorophenyl)sulfonylpropanoic acid
- SCHEMBL7867063
- NSC19435
-
-
- Inchi： 1S/C9H10ClNO4S/c10-6-1-3-7(4-2-6)16(14,15)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
- InChI Key： AWAQUVZKSIXTRR-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=CC=1)S(CC(C(=O)O)N)(=O)=O
Computed Properties
- Exact Mass: 263.002
- Monoisotopic Mass: 263.0019067g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 343
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -1.8
- Topological Polar Surface Area: 106?2
Experimental Properties
- PSA: 97.46
- LogP: 2.30670
Related Literature
-
Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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