cyclohexanesulfinate

C6H11O2S- — CID 19347748

IUPACcyclohexanesulfinate
SMILESO=S([O-])C1CCCCC1
InChIInChI=1S/C6H12O2S/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2,(H,7,8)/p-1
InChIKeyRVAUVEOTZNLMQL-UHFFFAOYSA-M
MW147.22 g/mol
LogP1.20
Rot. Bonds1

About cyclohexanesulfinate

cyclohexanesulfinate (PubChem CID 19347748) has the molecular formula C6H11O2S- and a molecular weight of 147.22 g/mol. Its IUPAC name is cyclohexanesulfinate.

Molecular Properties

Compound Namecyclohexanesulfinate
PubChem CID19347748
Molecular FormulaC6H11O2S-
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Namecyclohexanesulfinate
SMILESO=S([O-])C1CCCCC1
InChIInChI=1S/C6H12O2S/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2,(H,7,8)/p-1
InChIKeyRVAUVEOTZNLMQL-UHFFFAOYSA-M
XLogP1.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.20
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 cyclohexanesulfinate?
The IUPAC name of cyclohexanesulfinate (CID 19347748) is cyclohexanesulfinate.
What is the SMILES notation for cyclohexanesulfinate?
The canonical SMILES for cyclohexanesulfinate is O=S([O-])C1CCCCC1.
What is the InChIKey of cyclohexanesulfinate?
The InChIKey is RVAUVEOTZNLMQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2S/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2,(H,7,8)/p-1.
What are the key properties of cyclohexanesulfinate?
cyclohexanesulfinate has a molecular weight of 147.22 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanesulfinate is sourced from PubChem (CID 19347748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).