4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid

C15H13FO3S — CID 107908839

IUPAC4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc(SCc2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C15H13FO3S/c1-19-12-3-2-4-13(8-12)20-9-10-7-11(16)5-6-14(10)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyNBFAIMCSDPSIBD-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.82
Rot. Bonds5

About 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid

4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid (PubChem CID 107908839) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
PubChem CID107908839
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc(SCc2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C15H13FO3S/c1-19-12-3-2-4-13(8-12)20-9-10-7-11(16)5-6-14(10)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyNBFAIMCSDPSIBD-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
2-[(3-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 63580788
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 107908925
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
N-(2,4-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040661
2-ethyl-4-fluorobenzoic acid
CID 22101376
1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 43161531
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
5-fluoro-2-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 63292655
2-(benzylsulfanylmethyl)-4-fluorobenzoic acid
CID 114014735

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid (CID 107908839) is 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid is COc1cccc(SCc2cc(F)ccc2C(=O)O)c1.
What is the InChIKey of 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is NBFAIMCSDPSIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3S/c1-19-12-3-2-4-13(8-12)20-9-10-7-11(16)5-6-14(10)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 107908839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).