1-phenylcyclohexane-1-sulfinate

C12H15O2S- — CID 66796209

IUPAC1-phenylcyclohexane-1-sulfinate
SMILESO=S([O-])C1(c2ccccc2)CCCCC1
InChIInChI=1S/C12H16O2S/c13-15(14)12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)/p-1
InChIKeyYAXFBHWJNFDJHS-UHFFFAOYSA-M
MW223.32 g/mol
LogP2.73
Rot. Bonds2

About 1-phenylcyclohexane-1-sulfinate

1-phenylcyclohexane-1-sulfinate (PubChem CID 66796209) has the molecular formula C12H15O2S- and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-phenylcyclohexane-1-sulfinate.

Molecular Properties

Compound Name1-phenylcyclohexane-1-sulfinate
PubChem CID66796209
Molecular FormulaC12H15O2S-
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name1-phenylcyclohexane-1-sulfinate
SMILESO=S([O-])C1(c2ccccc2)CCCCC1
InChIInChI=1S/C12H16O2S/c13-15(14)12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)/p-1
InChIKeyYAXFBHWJNFDJHS-UHFFFAOYSA-M
XLogP2.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylcyclohexane-1-sulfinate?
The IUPAC name of 1-phenylcyclohexane-1-sulfinate (CID 66796209) is 1-phenylcyclohexane-1-sulfinate.
What is the SMILES notation for 1-phenylcyclohexane-1-sulfinate?
The canonical SMILES for 1-phenylcyclohexane-1-sulfinate is O=S([O-])C1(c2ccccc2)CCCCC1.
What is the InChIKey of 1-phenylcyclohexane-1-sulfinate?
The InChIKey is YAXFBHWJNFDJHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2S/c13-15(14)12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)/p-1.
What are the key properties of 1-phenylcyclohexane-1-sulfinate?
1-phenylcyclohexane-1-sulfinate has a molecular weight of 223.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylcyclohexane-1-sulfinate is sourced from PubChem (CID 66796209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).