2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid

C15H14O4S — CID 60982128

IUPAC2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
SMILESCOc1cccc(CS(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14O4S/c1-19-12-6-4-5-11(9-12)10-20(18)14-8-3-2-7-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyIUFKKVDIMXCHPV-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.70
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid

2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid (PubChem CID 60982128) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
PubChem CID60982128
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
SMILESCOc1cccc(CS(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14O4S/c1-19-12-6-4-5-11(9-12)10-20(18)14-8-3-2-7-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyIUFKKVDIMXCHPV-UHFFFAOYSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
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CID 106700638
2-[(4-fluorophenyl)methylsulfinyl]benzoic acid
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2-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)ethanone
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2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-(3-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 61078244
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid (CID 60982128) is 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid is COc1cccc(CS(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid?
The InChIKey is IUFKKVDIMXCHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-19-12-6-4-5-11(9-12)10-20(18)14-8-3-2-7-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid?
2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 60982128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).