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

C18H16O4S — CID 11438867

IUPAC(3aS,9R,9aR)-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+/m1/s1
InChIKeyMCSWIFSZVHAIKT-RYRKJORJSA-N
MW328.39 g/mol
LogP2.66
Rot. Bonds2

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

(3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one (PubChem CID 11438867) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one.

Molecular Properties

Compound Name(3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
PubChem CID11438867
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name(3aS,9R,9aR)-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+/m1/s1
InChIKeyMCSWIFSZVHAIKT-RYRKJORJSA-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The IUPAC name of (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one (CID 11438867) is (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one.
What is the SMILES notation for (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The canonical SMILES for (3aS,9R,9aR)-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 (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The InChIKey is MCSWIFSZVHAIKT-RYRKJORJSA-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+/m1/s1.
What are the key properties of (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
(3aS,9R,9aR)-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 (3aS,9R,9aR)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one is sourced from PubChem (CID 11438867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).