3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid

C12H8ClFO3S — CID 43244556

IUPAC3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFO3S/c13-9-5-8(1-2-10(9)14)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyJAOVPJTVUWIZIS-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.06
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid

3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43244556) has the molecular formula C12H8ClFO3S and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43244556
Molecular FormulaC12H8ClFO3S
Molecular Weight286.71 g/mol
Exact Mass285.99
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFO3S/c13-9-5-8(1-2-10(9)14)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyJAOVPJTVUWIZIS-UHFFFAOYSA-N
XLogP4.06
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581391
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 79148353
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-3-carbohydrazide
CID 63581577
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 43244556) is 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1occc1CSc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is JAOVPJTVUWIZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO3S/c13-9-5-8(1-2-10(9)14)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 286.71 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43244556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).