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

C17H22O4S — CID 15231453

IUPAC5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)=CC1=O
InChIInChI=1S/C17H22O4S/c1-16(2,3)12-6-8-14(9-7-12)22(19,20)11-13-10-15(18)17(4,5)21-13/h6-10H,11H2,1-5H3
InChIKeyVFSKJYDDIANHQQ-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.02
Rot. Bonds3

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

5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one (PubChem CID 15231453) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
PubChem CID15231453
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)=CC1=O
InChIInChI=1S/C17H22O4S/c1-16(2,3)12-6-8-14(9-7-12)22(19,20)11-13-10-15(18)17(4,5)21-13/h6-10H,11H2,1-5H3
InChIKeyVFSKJYDDIANHQQ-UHFFFAOYSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one (CID 15231453) is 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one is CC1(C)OC(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)=CC1=O.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The InChIKey is VFSKJYDDIANHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-16(2,3)12-6-8-14(9-7-12)22(19,20)11-13-10-15(18)17(4,5)21-13/h6-10H,11H2,1-5H3.
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one has a molecular weight of 322.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15231453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).