(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one

C18H16O4S — CID 101239030

IUPAC(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
SMILESO=C1c2ccccc2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H16O4S/c19-17-13-8-4-5-9-14(13)18(16-11-22-10-15(16)17)23(20,21)12-6-2-1-3-7-12/h1-9,15-16,18H,10-11H2/t15-,16+,18+/m0/s1
InChIKeyMCSWIFSZVHAIKT-LZLYRXPVSA-N
MW328.39 g/mol
LogP2.66
Rot. Bonds2

About (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one

(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one (PubChem CID 101239030) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one.

Molecular Properties

Compound Name(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
PubChem CID101239030
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
SMILESO=C1c2ccccc2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H16O4S/c19-17-13-8-4-5-9-14(13)18(16-11-22-10-15(16)17)23(20,21)12-6-2-1-3-7-12/h1-9,15-16,18H,10-11H2/t15-,16+,18+/m0/s1
InChIKeyMCSWIFSZVHAIKT-LZLYRXPVSA-N
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-4-bromooxolane
CID 12543461
1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 604181
(3aS,8bR)-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]inden-4-one
CID 102345002
2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410
3-(benzenesulfonyl)-2,3-dihydro-1H-quinolin-4-one
CID 132850489
CID 100969181
CID 100969181
(1S,9S)-tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one
CID 98115763
(3S,4R)-3-(benzenesulfonyl)-1-tert-butyl-4-phenylpyrrolidin-2-one
CID 11199116
9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 74340992
(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one
CID 10679542
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256

Frequently Asked Questions

What is the IUPAC name of (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The IUPAC name of (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one (CID 101239030) is (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one.
What is the SMILES notation for (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The canonical SMILES for (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one is O=C1c2ccccc2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12.
What is the InChIKey of (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The InChIKey is MCSWIFSZVHAIKT-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H16O4S/c19-17-13-8-4-5-9-14(13)18(16-11-22-10-15(16)17)23(20,21)12-6-2-1-3-7-12/h1-9,15-16,18H,10-11H2/t15-,16+,18+/m0/s1.
What are the key properties of (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one has a molecular weight of 328.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one is sourced from PubChem (CID 101239030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).