3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid

C15H14O5S — CID 53228122

IUPAC3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H14O5S/c1-20-14-9-11(15(16)17)5-8-13(14)10-3-6-12(7-4-10)21(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyHAKATVPWTIXJIO-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.46
Rot. Bonds4

About 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid

3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid (PubChem CID 53228122) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
PubChem CID53228122
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H14O5S/c1-20-14-9-11(15(16)17)5-8-13(14)10-3-6-12(7-4-10)21(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyHAKATVPWTIXJIO-UHFFFAOYSA-N
XLogP2.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid
CID 71225781
2-[4-methoxy-3-(4-methylsulfonylphenyl)phenyl]acetic acid
CID 176513646
S-methyl 3-methoxy-4-phenylbenzenecarbothioate
CID 19934709
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
N-(4-fluoro-2-methoxyphenyl)-4-methylsulfonylbenzamide
CID 32608747
4-acetyl-6-methoxy-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079343
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid (CID 53228122) is 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid is COc1cc(C(=O)O)ccc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid?
The InChIKey is HAKATVPWTIXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-20-14-9-11(15(16)17)5-8-13(14)10-3-6-12(7-4-10)21(2,18)19/h3-9H,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid?
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53228122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).