3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid

C10H8ClFO2S — CID 80557243

IUPAC3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
SMILESC=C(Cl)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H8ClFO2S/c1-6(11)5-15-9-4-7(10(13)14)2-3-8(9)12/h2-4H,1,5H2,(H,13,14)
InChIKeyLWOGIKRIPTXKKK-UHFFFAOYSA-N
MW246.69 g/mol
LogP3.37
Rot. Bonds4

About 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid

3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid (PubChem CID 80557243) has the molecular formula C10H8ClFO2S and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
PubChem CID80557243
Molecular FormulaC10H8ClFO2S
Molecular Weight246.69 g/mol
Exact Mass245.99
IUPAC Name3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
SMILESC=C(Cl)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H8ClFO2S/c1-6(11)5-15-9-4-7(10(13)14)2-3-8(9)12/h2-4H,1,5H2,(H,13,14)
InChIKeyLWOGIKRIPTXKKK-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid
CID 80556369
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid (CID 80557243) is 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid is C=C(Cl)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid?
The InChIKey is LWOGIKRIPTXKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO2S/c1-6(11)5-15-9-4-7(10(13)14)2-3-8(9)12/h2-4H,1,5H2,(H,13,14).
What are the key properties of 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid?
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid has a molecular weight of 246.69 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid is sourced from PubChem (CID 80557243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).