5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid

C12H9ClO4S — CID 92730218

IUPAC5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C[S@](=O)c2ccccc2Cl)o1
InChIInChI=1S/C12H9ClO4S/c13-9-3-1-2-4-11(9)18(16)7-8-5-6-10(17-8)12(14)15/h1-6H,7H2,(H,14,15)/t18-/m0/s1
InChIKeyOTIFSWMXZXWQFC-SFHVURJKSA-N
MW284.72 g/mol
LogP2.94
Rot. Bonds4

About 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid

5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid (PubChem CID 92730218) has the molecular formula C12H9ClO4S and a molecular weight of 284.72 g/mol. Its IUPAC name is 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
PubChem CID92730218
Molecular FormulaC12H9ClO4S
Molecular Weight284.72 g/mol
Exact Mass283.99
IUPAC Name5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C[S@](=O)c2ccccc2Cl)o1
InChIInChI=1S/C12H9ClO4S/c13-9-3-1-2-4-11(9)18(16)7-8-5-6-10(17-8)12(14)15/h1-6H,7H2,(H,14,15)/t18-/m0/s1
InChIKeyOTIFSWMXZXWQFC-SFHVURJKSA-N
XLogP2.94
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid (CID 92730218) is 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(C[S@](=O)c2ccccc2Cl)o1.
What is the InChIKey of 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid?
The InChIKey is OTIFSWMXZXWQFC-SFHVURJKSA-N. The full InChI is InChI=1S/C12H9ClO4S/c13-9-3-1-2-4-11(9)18(16)7-8-5-6-10(17-8)12(14)15/h1-6H,7H2,(H,14,15)/t18-/m0/s1.
What are the key properties of 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid?
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid has a molecular weight of 284.72 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 92730218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).