sodium cyclohexanesulfinate

C6H11NaO2S — CID 23706190

IUPACsodium cyclohexanesulfinate
SMILESO=S([O-])C1CCCCC1.[Na+]
InChIInChI=1S/C6H12O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyVKOSCBDFLPBMCB-UHFFFAOYSA-M
MW170.21 g/mol
LogP-1.80
Rot. Bonds1

About sodium cyclohexanesulfinate

sodium cyclohexanesulfinate (PubChem CID 23706190) has the molecular formula C6H11NaO2S and a molecular weight of 170.21 g/mol. Its IUPAC name is sodium cyclohexanesulfinate.

Molecular Properties

Compound Namesodium cyclohexanesulfinate
PubChem CID23706190
Molecular FormulaC6H11NaO2S
Molecular Weight170.21 g/mol
Exact Mass170.04
IUPAC Namesodium cyclohexanesulfinate
SMILESO=S([O-])C1CCCCC1.[Na+]
InChIInChI=1S/C6H12O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyVKOSCBDFLPBMCB-UHFFFAOYSA-M
XLogP-1.80
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-1.80
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 sodium cyclohexanesulfinate?
The IUPAC name of sodium cyclohexanesulfinate (CID 23706190) is sodium cyclohexanesulfinate.
What is the SMILES notation for sodium cyclohexanesulfinate?
The canonical SMILES for sodium cyclohexanesulfinate is O=S([O-])C1CCCCC1.[Na+].
What is the InChIKey of sodium cyclohexanesulfinate?
The InChIKey is VKOSCBDFLPBMCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium cyclohexanesulfinate?
sodium cyclohexanesulfinate has a molecular weight of 170.21 g/mol, XLogP of -1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cyclohexanesulfinate is sourced from PubChem (CID 23706190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).