5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one

C13H13ClO4S — CID 15231450

IUPAC5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(CS(=O)(=O)c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C13H13ClO4S/c1-13(2)12(15)7-10(18-13)8-19(16,17)11-5-3-9(14)4-6-11/h3-7H,8H2,1-2H3
InChIKeyPYJNVHXQPDXKBG-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.38
Rot. Bonds3

About 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one

5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one (PubChem CID 15231450) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
PubChem CID15231450
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(CS(=O)(=O)c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C13H13ClO4S/c1-13(2)12(15)7-10(18-13)8-19(16,17)11-5-3-9(14)4-6-11/h3-7H,8H2,1-2H3
InChIKeyPYJNVHXQPDXKBG-UHFFFAOYSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one (CID 15231450) is 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one is CC1(C)OC(CS(=O)(=O)c2ccc(Cl)cc2)=CC1=O.
What is the InChIKey of 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The InChIKey is PYJNVHXQPDXKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4S/c1-13(2)12(15)7-10(18-13)8-19(16,17)11-5-3-9(14)4-6-11/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one has a molecular weight of 300.76 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15231450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).