9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran

C19H24O3S — CID 22463404

IUPAC9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran
SMILESO=S(=O)(CC1C2CCCC=C2CC2COCC21)c1ccccc1
InChIInChI=1S/C19H24O3S/c20-23(21,16-7-2-1-3-8-16)13-19-17-9-5-4-6-14(17)10-15-11-22-12-18(15)19/h1-3,6-8,15,17-19H,4-5,9-13H2
InChIKeyVWNKVFIUTFCGRB-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.47
Rot. Bonds3

About 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran

9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran (PubChem CID 22463404) has the molecular formula C19H24O3S and a molecular weight of 332.46 g/mol. Its IUPAC name is 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran.

Molecular Properties

Compound Name9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran
PubChem CID22463404
Molecular FormulaC19H24O3S
Molecular Weight332.46 g/mol
Exact Mass332.14
IUPAC Name9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran
SMILESO=S(=O)(CC1C2CCCC=C2CC2COCC21)c1ccccc1
InChIInChI=1S/C19H24O3S/c20-23(21,16-7-2-1-3-8-16)13-19-17-9-5-4-6-14(17)10-15-11-22-12-18(15)19/h1-3,6-8,15,17-19H,4-5,9-13H2
InChIKeyVWNKVFIUTFCGRB-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran?
The IUPAC name of 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran (CID 22463404) is 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran.
What is the SMILES notation for 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran?
The canonical SMILES for 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran is O=S(=O)(CC1C2CCCC=C2CC2COCC21)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran?
The InChIKey is VWNKVFIUTFCGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c20-23(21,16-7-2-1-3-8-16)13-19-17-9-5-4-6-14(17)10-15-11-22-12-18(15)19/h1-3,6-8,15,17-19H,4-5,9-13H2.
What are the key properties of 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran?
9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran has a molecular weight of 332.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran is sourced from PubChem (CID 22463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).