4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid

C15H12F2O3S — CID 106794231

IUPAC4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CSc2ccc(F)cc2F)ccc1C(=O)O
InChIInChI=1S/C15H12F2O3S/c1-20-13-6-9(2-4-11(13)15(18)19)8-21-14-5-3-10(16)7-12(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeySJCHEVJGASYDOR-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.96
Rot. Bonds5

About 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid

4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid (PubChem CID 106794231) has the molecular formula C15H12F2O3S and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
PubChem CID106794231
Molecular FormulaC15H12F2O3S
Molecular Weight310.32 g/mol
Exact Mass310.05
IUPAC Name4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CSc2ccc(F)cc2F)ccc1C(=O)O
InChIInChI=1S/C15H12F2O3S/c1-20-13-6-9(2-4-11(13)15(18)19)8-21-14-5-3-10(16)7-12(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeySJCHEVJGASYDOR-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid (CID 106794231) is 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid is COc1cc(CSc2ccc(F)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid?
The InChIKey is SJCHEVJGASYDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3S/c1-20-13-6-9(2-4-11(13)15(18)19)8-21-14-5-3-10(16)7-12(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid?
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid has a molecular weight of 310.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 106794231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).