(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one

C16H20O3S — CID 10780001

IUPAC(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one
SMILESC=C(C)[C@H]([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-12(2)16(13-7-6-8-14(17)11-13)20(18,19)15-9-4-3-5-10-15/h3-5,9-10,13,16H,1,6-8,11H2,2H3/t13-,16+/m0/s1
InChIKeyFJZGIWIJZSMLMD-XJKSGUPXSA-N
MW292.40 g/mol
LogP3.16
Rot. Bonds4

About (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one

(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one (PubChem CID 10780001) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one
PubChem CID10780001
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one
SMILESC=C(C)[C@H]([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-12(2)16(13-7-6-8-14(17)11-13)20(18,19)15-9-4-3-5-10-15/h3-5,9-10,13,16H,1,6-8,11H2,2H3/t13-,16+/m0/s1
InChIKeyFJZGIWIJZSMLMD-XJKSGUPXSA-N
XLogP3.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.16
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 (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one (CID 10780001) is (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one is C=C(C)[C@H]([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one?
The InChIKey is FJZGIWIJZSMLMD-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20O3S/c1-12(2)16(13-7-6-8-14(17)11-13)20(18,19)15-9-4-3-5-10-15/h3-5,9-10,13,16H,1,6-8,11H2,2H3/t13-,16+/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one?
(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one has a molecular weight of 292.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 10780001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).