2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid

C15H11FO5S — CID 62705502

IUPAC2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(F)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C15H11FO5S/c1-21-9-3-5-13(11(7-9)15(19)20)22-12-4-2-8(16)6-10(12)14(17)18/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyRBWXCFSPJYJFDN-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.38
Rot. Bonds5

About 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid

2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid (PubChem CID 62705502) has the molecular formula C15H11FO5S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid
PubChem CID62705502
Molecular FormulaC15H11FO5S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(F)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C15H11FO5S/c1-21-9-3-5-13(11(7-9)15(19)20)22-12-4-2-8(16)6-10(12)14(17)18/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyRBWXCFSPJYJFDN-UHFFFAOYSA-N
XLogP3.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid?
The IUPAC name of 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid (CID 62705502) is 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid.
What is the SMILES notation for 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid?
The canonical SMILES for 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid is COc1ccc(Sc2ccc(F)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid?
The InChIKey is RBWXCFSPJYJFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO5S/c1-21-9-3-5-13(11(7-9)15(19)20)22-12-4-2-8(16)6-10(12)14(17)18/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid?
2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid has a molecular weight of 322.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4-fluorophenyl)sulfanyl-5-methoxybenzoic acid is sourced from PubChem (CID 62705502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).