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690646-18-5 | 4-(([(2,3,5,6-TETRAMETHYLPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID
CAS No: 690646-18-5 Catalog No: AG00FFUE MDL No:MFCD05741686
Product Description
Catalog Number:
AG00FFUE
Chemical Name:
4-(([(2,3,5,6-TETRAMETHYLPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID
CAS Number:
690646-18-5
Molecular Formula:
C18H21NO4S
Molecular Weight:
347.4286
MDL Number:
MFCD05741686
IUPAC Name:
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
InChI:
InChI=1S/C18H21NO4S/c1-11-9-12(2)14(4)17(13(11)3)24(22,23)19-10-15-5-7-16(8-6-15)18(20)21/h5-9,19H,10H2,1-4H3,(H,20,21)
InChI Key:
PQPFGHOAPLHTAE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CNS(=O)(=O)c1c(C)c(C)cc(c1C)C
Properties
Complexity:
520
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:
5
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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