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440350-92-5 | 4-([[(4-TERT-BUTYLPHENYL)SULFONYL]AMINO]METHYL)BENZOIC ACID
CAS No: 440350-92-5 Catalog No: AG00E5X0 MDL No:MFCD02938130
Product Description
Catalog Number:
AG00E5X0
Chemical Name:
4-([[(4-TERT-BUTYLPHENYL)SULFONYL]AMINO]METHYL)BENZOIC ACID
CAS Number:
440350-92-5
Molecular Formula:
C18H21NO4S
Molecular Weight:
347.4286
MDL Number:
MFCD02938130
IUPAC Name:
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid
InChI:
InChI=1S/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChI Key:
DJHQDSIEHWQOEJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.119g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
347.429g/mol
Monoisotopic Mass:
347.119g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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