2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid

C15H14O3S — CID 3568003

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H14O3S/c1-18-12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyXNWQNANDQXNBIQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid

2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 3568003) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID3568003
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(CSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H14O3S/c1-18-12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyXNWQNANDQXNBIQ-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid (CID 3568003) is 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid is COc1ccc(CSc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is XNWQNANDQXNBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-18-12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid?
2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 3568003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).