(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C14H16O4S — CID 10423788

IUPAC(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-13-14(9-5-4-6-11(14)10-18-13)19(16,17)12-7-2-1-3-8-12/h1-3,7-8,11H,4-6,9-10H2/t11-,14+/m0/s1
InChIKeyJRHQHCGJRVUJEN-SMDDNHRTSA-N
MW280.34 g/mol
LogP1.95
Rot. Bonds2

About (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 10423788) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID10423788
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-13-14(9-5-4-6-11(14)10-18-13)19(16,17)12-7-2-1-3-8-12/h1-3,7-8,11H,4-6,9-10H2/t11-,14+/m0/s1
InChIKeyJRHQHCGJRVUJEN-SMDDNHRTSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one with MolForge

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
trans-Dihydrorofecoxib
CID 44323766
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 154573795
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12510756
Dihydro-Rofecoxib
CID 74994976

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 10423788) is (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is O=C1OC[C@@H]2CCCC[C@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is JRHQHCGJRVUJEN-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H16O4S/c15-13-14(9-5-4-6-11(14)10-18-13)19(16,17)12-7-2-1-3-8-12/h1-3,7-8,11H,4-6,9-10H2/t11-,14+/m0/s1.
What are the key properties of (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 280.34 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 10423788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).