4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid

C14H11FO3S — CID 154448195

IUPAC4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1cccc(Sc2ccc(C(=O)O)cc2)c1F
InChIInChI=1S/C14H11FO3S/c1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyTYUWHHPFDXTPLK-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.68
Rot. Bonds4

About 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid

4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid (PubChem CID 154448195) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
PubChem CID154448195
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1cccc(Sc2ccc(C(=O)O)cc2)c1F
InChIInChI=1S/C14H11FO3S/c1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyTYUWHHPFDXTPLK-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

4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
CID 71811804
2-fluoro-1-methoxy-3-methylsulfanylbenzene
CID 91881055
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
1-(4-ethylsulfanylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 106847880
1-[4-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 104794994
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
6-(2-methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 55136319

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid (CID 154448195) is 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid is COc1cccc(Sc2ccc(C(=O)O)cc2)c1F.
What is the InChIKey of 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid?
The InChIKey is TYUWHHPFDXTPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3S/c1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid?
4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic 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 4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 154448195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).