2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid

C14H11FO3S — CID 81309333

IUPAC2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2cccc(F)c2)c1
InChIInChI=1S/C14H11FO3S/c1-18-10-5-6-12(14(16)17)13(8-10)19-11-4-2-3-9(15)7-11/h2-8H,1H3,(H,16,17)
InChIKeyRGMCSSZGTPYAPV-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.68
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid

2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid (PubChem CID 81309333) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
PubChem CID81309333
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2cccc(F)c2)c1
InChIInChI=1S/C14H11FO3S/c1-18-10-5-6-12(14(16)17)13(8-10)19-11-4-2-3-9(15)7-11/h2-8H,1H3,(H,16,17)
InChIKeyRGMCSSZGTPYAPV-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
CID 142031405
4-fluoro-2-(3-fluorophenyl)sulfanylbenzoyl chloride
CID 54468098
4-methoxy-2-pyren-1-ylsulfanylbenzoic acid
CID 134864733
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
CID 55119725
5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid
CID 139368811
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid (CID 81309333) is 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Sc2cccc(F)c2)c1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid?
The InChIKey is RGMCSSZGTPYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3S/c1-18-10-5-6-12(14(16)17)13(8-10)19-11-4-2-3-9(15)7-11/h2-8H,1H3,(H,16,17).
What are the key properties of 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid?
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid has a molecular weight of 278.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid is sourced from PubChem (CID 81309333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).