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690646-14-1 | 4-(([(2,5-DIMETHYLPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID
CAS No: 690646-14-1 Catalog No: AG00FFUD MDL No:MFCD04154031
Product Description
Catalog Number:
AG00FFUD
Chemical Name:
4-(([(2,5-DIMETHYLPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID
CAS Number:
690646-14-1
Molecular Formula:
C16H17NO4S
Molecular Weight:
319.3755
MDL Number:
MFCD04154031
IUPAC Name:
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
InChI:
InChI=1S/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChI Key:
JLVDOUVDFOGCCD-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)C
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.088g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.375g/mol
Monoisotopic Mass:
319.088g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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