4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid

C15H14ClNO5S — CID 86807747

IUPAC4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N(C)c2ccc(O)cc2)c1Cl
InChIInChI=1S/C15H14ClNO5S/c1-9-7-10(15(19)20)8-13(14(9)16)23(21,22)17(2)11-3-5-12(18)6-4-11/h3-8,18H,1-2H3,(H,19,20)
InChIKeyBTIRFNQWLBHAEX-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.88
Rot. Bonds4

About 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid

4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid (PubChem CID 86807747) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid
PubChem CID86807747
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N(C)c2ccc(O)cc2)c1Cl
InChIInChI=1S/C15H14ClNO5S/c1-9-7-10(15(19)20)8-13(14(9)16)23(21,22)17(2)11-3-5-12(18)6-4-11/h3-8,18H,1-2H3,(H,19,20)
InChIKeyBTIRFNQWLBHAEX-UHFFFAOYSA-N
XLogP2.88
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440131
2-Chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2329637
2,4-Dichloro-5-[(4-hydroxyphenyl)sulfamoyl]benzoic acid
CID 22331937
2,4-Dichloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2368812
3-[Allyl-(4-fluoro-phenyl)-sulfamoyl]-4-chloro-benzoic acid
CID 2388817
2-Chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid
CID 2329158
2-Chloro-5-[(4-methoxy-phenyl)-methyl-sulfamoyl]-benzoic acid
CID 2342177
4-Chloro-3-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
CID 4989560
4-Chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid
CID 56798873
2,4-Dichloro-5-{[(4-methoxyphenyl)(methyl)amino]sulfonyl}benzoic acid
CID 1314666
2-Chloro-5-{[(4-hydroxyphenyl)amino]sulfonyl}benzoic acid
CID 2062357
3-{[(4-Chlorophenyl)(methyl)amino]sulfonyl}benzoic acid
CID 23791803

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid (CID 86807747) is 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)c2ccc(O)cc2)c1Cl.
What is the InChIKey of 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid?
The InChIKey is BTIRFNQWLBHAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-9-7-10(15(19)20)8-13(14(9)16)23(21,22)17(2)11-3-5-12(18)6-4-11/h3-8,18H,1-2H3,(H,19,20).
What are the key properties of 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid?
4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid has a molecular weight of 355.80 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 86807747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).