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

C12H8ClFO4S — CID 113318087

IUPAC3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFO4S/c13-9-5-8(1-2-10(9)14)19(17)6-7-3-4-18-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyLBZRDWKGFUVMEN-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.08
Rot. Bonds4

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

3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 113318087) has the molecular formula C12H8ClFO4S and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
PubChem CID113318087
Molecular FormulaC12H8ClFO4S
Molecular Weight302.71 g/mol
Exact Mass301.98
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFO4S/c13-9-5-8(1-2-10(9)14)19(17)6-7-3-4-18-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyLBZRDWKGFUVMEN-UHFFFAOYSA-N
XLogP3.08
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid (CID 113318087) is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid is O=C(O)c1occc1CS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is LBZRDWKGFUVMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO4S/c13-9-5-8(1-2-10(9)14)19(17)6-7-3-4-18-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 302.71 g/mol, XLogP of 3.08, 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)sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 113318087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).