4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid

C15H14O4S — CID 60710231

IUPAC4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
SMILESCOc1ccc(S(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H14O4S/c1-19-13-6-8-14(9-7-13)20(18)10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyNGWSVCOHWGKCGG-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.70
Rot. Bonds5

About 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid

4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid (PubChem CID 60710231) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
PubChem CID60710231
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
SMILESCOc1ccc(S(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H14O4S/c1-19-13-6-8-14(9-7-13)20(18)10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyNGWSVCOHWGKCGG-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

1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
CID 60709196
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
CID 143767179
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate
CID 102506538
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid (CID 60710231) is 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid is COc1ccc(S(=O)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid?
The InChIKey is NGWSVCOHWGKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-19-13-6-8-14(9-7-13)20(18)10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid?
4-[(4-methoxyphenyl)sulfinylmethyl]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 4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 60710231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).