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

C19H18O4S — CID 101239038

IUPAC(3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
SMILESC[C@H]1OC[C@H]2[C@@H]1C(=O)c1ccccc1[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c1-12-17-16(11-23-12)19(15-10-6-5-9-14(15)18(17)20)24(21,22)13-7-3-2-4-8-13/h2-10,12,16-17,19H,11H2,1H3/t12-,16+,17-,19+/m1/s1
InChIKeyWOQSGXNMGYRWAT-HYLIHCSXSA-N
MW342.42 g/mol
LogP3.05
Rot. Bonds2

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

(3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one (PubChem CID 101239038) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one.

Molecular Properties

Compound Name(3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
PubChem CID101239038
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name(3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
SMILESC[C@H]1OC[C@H]2[C@@H]1C(=O)c1ccccc1[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c1-12-17-16(11-23-12)19(15-10-6-5-9-14(15)18(17)20)24(21,22)13-7-3-2-4-8-13/h2-10,12,16-17,19H,11H2,1H3/t12-,16+,17-,19+/m1/s1
InChIKeyWOQSGXNMGYRWAT-HYLIHCSXSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-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

CID 101239030
CID 101239030
CID 164668404
CID 164668404
CID 23511240
CID 23511240
CID 23511244
CID 23511244
CID 23511263
CID 23511263
CID 70624588
CID 70624588
CID 142649897
CID 142649897
CID 159421840
CID 159421840
CID 163527795
CID 163527795
CID 10570255
CID 10570255
CID 11438867
CID 11438867
CID 13115504
CID 13115504

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The IUPAC name of (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one (CID 101239038) is (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one.
What is the SMILES notation for (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The canonical SMILES for (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one is C[C@H]1OC[C@H]2[C@@H]1C(=O)c1ccccc1[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
The InChIKey is WOQSGXNMGYRWAT-HYLIHCSXSA-N. The full InChI is InChI=1S/C19H18O4S/c1-12-17-16(11-23-12)19(15-10-6-5-9-14(15)18(17)20)24(21,22)13-7-3-2-4-8-13/h2-10,12,16-17,19H,11H2,1H3/t12-,16+,17-,19+/m1/s1.
What are the key properties of (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one?
(3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one has a molecular weight of 342.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one is sourced from PubChem (CID 101239038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).