(2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane

C21H32O3S — CID 24824287

IUPAC(2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane
SMILESCCCCC/C=C1/OC(CC)CCCCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O3S/c1-3-5-6-10-16-20-21(17-12-11-13-18(4-2)24-20)25(22,23)19-14-8-7-9-15-19/h7-9,14-16,18,21H,3-6,10-13,17H2,1-2H3/b20-16+
InChIKeyCPYGFIYQWASUNX-CAPFRKAQSA-N
MW364.55 g/mol
LogP5.66
Rot. Bonds7

About (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane

(2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane (PubChem CID 24824287) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane.

Molecular Properties

Compound Name(2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane
PubChem CID24824287
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name(2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane
SMILESCCCCC/C=C1/OC(CC)CCCCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O3S/c1-3-5-6-10-16-20-21(17-12-11-13-18(4-2)24-20)25(22,23)19-14-8-7-9-15-19/h7-9,14-16,18,21H,3-6,10-13,17H2,1-2H3/b20-16+
InChIKeyCPYGFIYQWASUNX-CAPFRKAQSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane?
The IUPAC name of (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane (CID 24824287) is (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane.
What is the SMILES notation for (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane?
The canonical SMILES for (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane is CCCCC/C=C1/OC(CC)CCCCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane?
The InChIKey is CPYGFIYQWASUNX-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H32O3S/c1-3-5-6-10-16-20-21(17-12-11-13-18(4-2)24-20)25(22,23)19-14-8-7-9-15-19/h7-9,14-16,18,21H,3-6,10-13,17H2,1-2H3/b20-16+.
What are the key properties of (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane?
(2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane has a molecular weight of 364.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(benzenesulfonyl)-8-ethyl-2-hexylideneoxocane is sourced from PubChem (CID 24824287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).