(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol

C28H36O6S2 — CID 139090629

IUPAC(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol
SMILESC[C@@H]1[C@@H](O)CCC=C[C@@H]1S(=O)(=O)c1ccccc1.C[C@@H]1[C@@H](O)CCC=C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C14H18O3S/c2*1-11-13(15)9-5-6-10-14(11)18(16,17)12-7-3-2-4-8-12/h2*2-4,6-8,10-11,13-15H,5,9H2,1H3/t2*11-,13+,14+/m11/s1
InChIKeyUOUXBGOAALHOQG-CPUWRQTQSA-N
MW532.72 g/mol
LogP4.35
Rot. Bonds4

About (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol

(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol (PubChem CID 139090629) has the molecular formula C28H36O6S2 and a molecular weight of 532.72 g/mol. Its IUPAC name is (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol
PubChem CID139090629
Molecular FormulaC28H36O6S2
Molecular Weight532.72 g/mol
Exact Mass532.20
IUPAC Name(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol
SMILESC[C@@H]1[C@@H](O)CCC=C[C@@H]1S(=O)(=O)c1ccccc1.C[C@@H]1[C@@H](O)CCC=C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C14H18O3S/c2*1-11-13(15)9-5-6-10-14(11)18(16,17)12-7-3-2-4-8-12/h2*2-4,6-8,10-11,13-15H,5,9H2,1H3/t2*11-,13+,14+/m11/s1
InChIKeyUOUXBGOAALHOQG-CPUWRQTQSA-N
XLogP4.35
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol?
The IUPAC name of (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol (CID 139090629) is (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol.
What is the SMILES notation for (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol?
The canonical SMILES for (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol is C[C@@H]1[C@@H](O)CCC=C[C@@H]1S(=O)(=O)c1ccccc1.C[C@@H]1[C@@H](O)CCC=C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol?
The InChIKey is UOUXBGOAALHOQG-CPUWRQTQSA-N. The full InChI is InChI=1S/2C14H18O3S/c2*1-11-13(15)9-5-6-10-14(11)18(16,17)12-7-3-2-4-8-12/h2*2-4,6-8,10-11,13-15H,5,9H2,1H3/t2*11-,13+,14+/m11/s1.
What are the key properties of (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol?
(1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol has a molecular weight of 532.72 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-(benzenesulfonyl)-2-methylcyclohept-4-en-1-ol is sourced from PubChem (CID 139090629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).