5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid

C13H11ClO5S — CID 62647874

IUPAC5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)c2cccc(Cl)c2)oc1C(=O)O
InChIInChI=1S/C13H11ClO5S/c1-8-5-10(19-12(8)13(15)16)7-20(17,18)11-4-2-3-9(14)6-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyGSXNMIPIGJQDQL-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.91
Rot. Bonds4

About 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid

5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 62647874) has the molecular formula C13H11ClO5S and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID62647874
Molecular FormulaC13H11ClO5S
Molecular Weight314.75 g/mol
Exact Mass314.00
IUPAC Name5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)c2cccc(Cl)c2)oc1C(=O)O
InChIInChI=1S/C13H11ClO5S/c1-8-5-10(19-12(8)13(15)16)7-20(17,18)11-4-2-3-9(14)6-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyGSXNMIPIGJQDQL-UHFFFAOYSA-N
XLogP2.91
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008
3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63639072
(3-chlorophenyl)sulfonylmethyl acetate
CID 151338896
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 55053756
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetic acid
CID 155190385
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-(benzenesulfonylmethyl)-N-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 26579656
3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid
CID 107746487
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid (CID 62647874) is 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CS(=O)(=O)c2cccc(Cl)c2)oc1C(=O)O.
What is the InChIKey of 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is GSXNMIPIGJQDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5S/c1-8-5-10(19-12(8)13(15)16)7-20(17,18)11-4-2-3-9(14)6-11/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62647874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).