cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol

C16H22O3S — CID 10902489

IUPACcis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-12-9-10-15(17)16(2,3)14(12)11-20(18,19)13-7-5-4-6-8-13/h4-8,14-15,17H,1,9-11H2,2-3H3/t14-,15+/m1/s1
InChIKeyZDTIIANRUIMEPS-CABCVRRESA-N
MW294.42 g/mol
LogP2.81
Rot. Bonds3

About cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol

cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol (PubChem CID 10902489) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol
PubChem CID10902489
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namecis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-12-9-10-15(17)16(2,3)14(12)11-20(18,19)13-7-5-4-6-8-13/h4-8,14-15,17H,1,9-11H2,2-3H3/t14-,15+/m1/s1
InChIKeyZDTIIANRUIMEPS-CABCVRRESA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol (CID 10902489) is cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C(C)(C)[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
The InChIKey is ZDTIIANRUIMEPS-CABCVRRESA-N. The full InChI is InChI=1S/C16H22O3S/c1-12-9-10-15(17)16(2,3)14(12)11-20(18,19)13-7-5-4-6-8-13/h4-8,14-15,17H,1,9-11H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol has a molecular weight of 294.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 10902489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).