4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid

C15H11ClO6S — CID 163841907

IUPAC4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cc2ccccc2C(=O)O)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H11ClO6S/c16-23(21,22)13-8-11(14(17)18)6-5-10(13)7-9-3-1-2-4-12(9)15(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyOMSTXMZWAAOSBW-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.60
Rot. Bonds5

About 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid

4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid (PubChem CID 163841907) has the molecular formula C15H11ClO6S and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid
PubChem CID163841907
Molecular FormulaC15H11ClO6S
Molecular Weight354.77 g/mol
Exact Mass354.00
IUPAC Name4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cc2ccccc2C(=O)O)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C15H11ClO6S/c16-23(21,22)13-8-11(14(17)18)6-5-10(13)7-9-3-1-2-4-12(9)15(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyOMSTXMZWAAOSBW-UHFFFAOYSA-N
XLogP2.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
CID 70360601
4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
CID 143817670
2-[(4-bromo-2-hydroxyphenyl)methyl]benzoic acid
CID 67045068
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
2-(4-chloro-3-sulfobenzoyl)benzoic acid
CID 12850057
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
2-(chloromethyl)terephthalic acid
CID 90704685
sodium;hydride;2-sulfoterephthalic acid
CID 173004511

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid?
The IUPAC name of 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid (CID 163841907) is 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid.
What is the SMILES notation for 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid?
The canonical SMILES for 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid is O=C(O)c1ccc(Cc2ccccc2C(=O)O)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid?
The InChIKey is OMSTXMZWAAOSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO6S/c16-23(21,22)13-8-11(14(17)18)6-5-10(13)7-9-3-1-2-4-12(9)15(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid?
4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid has a molecular weight of 354.77 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid is sourced from PubChem (CID 163841907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).