9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C16H20O4S — CID 134830590

IUPAC9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCC1CCCC=CCC(S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C16H20O4S/c1-13-9-5-2-3-8-12-15(16(17)20-13)21(18,19)14-10-6-4-7-11-14/h3-4,6-8,10-11,13,15H,2,5,9,12H2,1H3
InChIKeyWKSSMHDALUYLEV-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.89
Rot. Bonds2

About 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 134830590) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID134830590
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCC1CCCC=CCC(S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C16H20O4S/c1-13-9-5-2-3-8-12-15(16(17)20-13)21(18,19)14-10-6-4-7-11-14/h3-4,6-8,10-11,13,15H,2,5,9,12H2,1H3
InChIKeyWKSSMHDALUYLEV-UHFFFAOYSA-N
XLogP2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 134830590) is 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CC1CCCC=CCC(S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is WKSSMHDALUYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-13-9-5-2-3-8-12-15(16(17)20-13)21(18,19)14-10-6-4-7-11-14/h3-4,6-8,10-11,13,15H,2,5,9,12H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 308.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 134830590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).