6-chlorohexane-1-sulfinate

C6H12ClO2S- — CID 57263449

IUPAC6-chlorohexane-1-sulfinate
SMILESO=S([O-])CCCCCCCl
InChIInChI=1S/C6H13ClO2S/c7-5-3-1-2-4-6-10(8)9/h1-6H2,(H,8,9)/p-1
InChIKeyCXTHHDALPXDRQQ-UHFFFAOYSA-M
MW183.68 g/mol
LogP1.66
Rot. Bonds6

About 6-chlorohexane-1-sulfinate

6-chlorohexane-1-sulfinate (PubChem CID 57263449) has the molecular formula C6H12ClO2S- and a molecular weight of 183.68 g/mol. Its IUPAC name is 6-chlorohexane-1-sulfinate.

Molecular Properties

Compound Name6-chlorohexane-1-sulfinate
PubChem CID57263449
Molecular FormulaC6H12ClO2S-
Molecular Weight183.68 g/mol
Exact Mass183.03
IUPAC Name6-chlorohexane-1-sulfinate
SMILESO=S([O-])CCCCCCCl
InChIInChI=1S/C6H13ClO2S/c7-5-3-1-2-4-6-10(8)9/h1-6H2,(H,8,9)/p-1
InChIKeyCXTHHDALPXDRQQ-UHFFFAOYSA-M
XLogP1.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohexane-1-sulfinate?
The IUPAC name of 6-chlorohexane-1-sulfinate (CID 57263449) is 6-chlorohexane-1-sulfinate.
What is the SMILES notation for 6-chlorohexane-1-sulfinate?
The canonical SMILES for 6-chlorohexane-1-sulfinate is O=S([O-])CCCCCCCl.
What is the InChIKey of 6-chlorohexane-1-sulfinate?
The InChIKey is CXTHHDALPXDRQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13ClO2S/c7-5-3-1-2-4-6-10(8)9/h1-6H2,(H,8,9)/p-1.
What are the key properties of 6-chlorohexane-1-sulfinate?
6-chlorohexane-1-sulfinate has a molecular weight of 183.68 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexane-1-sulfinate is sourced from PubChem (CID 57263449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).