4-benzylsulfanyl-3-fluorobenzoic acid

C14H11FO2S — CID 55106473

IUPAC4-benzylsulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C14H11FO2S/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyPVLVSEOIAQCTGN-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.82
Rot. Bonds4

About 4-benzylsulfanyl-3-fluorobenzoic acid

4-benzylsulfanyl-3-fluorobenzoic acid (PubChem CID 55106473) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-3-fluorobenzoic acid
PubChem CID55106473
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name4-benzylsulfanyl-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C14H11FO2S/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyPVLVSEOIAQCTGN-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66125982
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid
CID 54369742
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
1-benzylsulfanyl-2-fluoro-4-phenylmethoxybenzene
CID 167488738
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-benzylsulfanyl-3-fluorobenzoic acid (CID 55106473) is 4-benzylsulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-benzylsulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-benzylsulfanyl-3-fluorobenzoic acid is O=C(O)c1ccc(SCc2ccccc2)c(F)c1.
What is the InChIKey of 4-benzylsulfanyl-3-fluorobenzoic acid?
The InChIKey is PVLVSEOIAQCTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17).
What are the key properties of 4-benzylsulfanyl-3-fluorobenzoic acid?
4-benzylsulfanyl-3-fluorobenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 55106473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).