2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid

C15H12O6S — CID 102253869

IUPAC2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(S(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H12O6S/c1-21-9-6-7-11(15(18)19)13(8-9)22(20)12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyKKEWNGRAGLTVES-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.26
Rot. Bonds5

About 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid

2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid (PubChem CID 102253869) has the molecular formula C15H12O6S and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid
PubChem CID102253869
Molecular FormulaC15H12O6S
Molecular Weight320.32 g/mol
Exact Mass320.04
IUPAC Name2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(S(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H12O6S/c1-21-9-6-7-11(15(18)19)13(8-9)22(20)12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyKKEWNGRAGLTVES-UHFFFAOYSA-N
XLogP2.26
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 60982128
2-methoxysulfinylbenzoic acid
CID 19855526
5-methoxy-2-[(S)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoate
CID 11888553
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
CID 171375610
CID 171375610
1-(2-hydroxy-4-methoxyphenyl)-2-phenoxyethanone
CID 12541853
5-methoxy-2-(4-phenylbenzoyl)benzoic acid
CID 69209013
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid?
The IUPAC name of 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid (CID 102253869) is 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid?
The canonical SMILES for 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(S(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid?
The InChIKey is KKEWNGRAGLTVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6S/c1-21-9-6-7-11(15(18)19)13(8-9)22(20)12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid?
2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid has a molecular weight of 320.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid is sourced from PubChem (CID 102253869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).