[2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate

C28H34O4S — CID 163359760

IUPAC[2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate
SMILESO=C(OC1CC2(CCCCC2)CC1CC/C=C/CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34O4S/c29-27(23-13-5-1-6-14-23)32-26-22-28(18-10-4-11-19-28)21-24(26)15-7-3-12-20-33(30,31)25-16-8-2-9-17-25/h1-3,5-6,8-9,12-14,16-17,24,26H,4,7,10-11,15,18-22H2/b12-3+
InChIKeyGOOARJOLMFDGMG-KGVSQERTSA-N
MW466.64 g/mol
LogP6.38
Rot. Bonds8

About [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate

[2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate (PubChem CID 163359760) has the molecular formula C28H34O4S and a molecular weight of 466.64 g/mol. Its IUPAC name is [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate
PubChem CID163359760
Molecular FormulaC28H34O4S
Molecular Weight466.64 g/mol
Exact Mass466.22
IUPAC Name[2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate
SMILESO=C(OC1CC2(CCCCC2)CC1CC/C=C/CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34O4S/c29-27(23-13-5-1-6-14-23)32-26-22-28(18-10-4-11-19-28)21-24(26)15-7-3-12-20-33(30,31)25-16-8-2-9-17-25/h1-3,5-6,8-9,12-14,16-17,24,26H,4,7,10-11,15,18-22H2/b12-3+
InChIKeyGOOARJOLMFDGMG-KGVSQERTSA-N
XLogP6.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
(1,1,4-Trioxothiochromen-3-yl)methyl benzoate
CID 12741899
1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
CID 2831185
[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
(E)-1-(4-fluorophenyl)-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359661
(E)-7-(phenylsulfonyl)-1-(2-(trifluoromethyl)phenyl)hept-5-en-3-yl benzoate
CID 163359665
(E)-1-((4,4-difluorocyclohexane-1-carbonyl)oxy)-8-(phenylsulfonyl)oct-6-en-4-yl benzoate
CID 163359673
(E)-1-cyclohexyl-5-((4-(trifluoromethyl)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359696
(E)-1-cyclohexyl-5-((3,4,5-trifluorophenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359701
[(2S,3S)-2-benzoyloxy-3-fluoro-3-(4-methylsulfonylphenyl)propyl] benzoate
CID 168335359

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate?
The IUPAC name of [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate (CID 163359760) is [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate.
What is the SMILES notation for [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate?
The canonical SMILES for [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate is O=C(OC1CC2(CCCCC2)CC1CC/C=C/CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate?
The InChIKey is GOOARJOLMFDGMG-KGVSQERTSA-N. The full InChI is InChI=1S/C28H34O4S/c29-27(23-13-5-1-6-14-23)32-26-22-28(18-10-4-11-19-28)21-24(26)15-7-3-12-20-33(30,31)25-16-8-2-9-17-25/h1-3,5-6,8-9,12-14,16-17,24,26H,4,7,10-11,15,18-22H2/b12-3+.
What are the key properties of [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate?
[2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate has a molecular weight of 466.64 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-5-(benzenesulfonyl)pent-3-enyl]spiro[4.5]decan-3-yl] benzoate is sourced from PubChem (CID 163359760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).