2-(benzylsulfanylmethyl)-4-fluorobenzoic acid

C15H13FO2S — CID 114014735

IUPAC2-(benzylsulfanylmethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1CSCc1ccccc1
InChIInChI=1S/C15H13FO2S/c16-13-6-7-14(15(17)18)12(8-13)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
InChIKeyRDRUPZHJIOLDDM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.96
Rot. Bonds5

About 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid

2-(benzylsulfanylmethyl)-4-fluorobenzoic acid (PubChem CID 114014735) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-4-fluorobenzoic acid
PubChem CID114014735
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name2-(benzylsulfanylmethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1CSCc1ccccc1
InChIInChI=1S/C15H13FO2S/c16-13-6-7-14(15(17)18)12(8-13)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
InChIKeyRDRUPZHJIOLDDM-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-4-fluorobenzoic acid
CID 68960960
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401
[2-(benzylsulfanylmethyl)-5-fluorophenyl]methanamine
CID 55172896
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
4-fluoro-2-[(2-iodophenoxy)methyl]benzoic acid
CID 104637811

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid (CID 114014735) is 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1CSCc1ccccc1.
What is the InChIKey of 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid?
The InChIKey is RDRUPZHJIOLDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c16-13-6-7-14(15(17)18)12(8-13)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid?
2-(benzylsulfanylmethyl)-4-fluorobenzoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 114014735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).