4-chlorohexane-3-sulfinate

C6H12ClO2S- — CID 174681835

IUPAC4-chlorohexane-3-sulfinate
SMILESCCC(Cl)C(CC)S(=O)[O-]
InChIInChI=1S/C6H13ClO2S/c1-3-5(7)6(4-2)10(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyXTUFFAPELFWRJM-UHFFFAOYSA-M
MW183.68 g/mol
LogP1.66
Rot. Bonds4

About 4-chlorohexane-3-sulfinate

4-chlorohexane-3-sulfinate (PubChem CID 174681835) has the molecular formula C6H12ClO2S- and a molecular weight of 183.68 g/mol. Its IUPAC name is 4-chlorohexane-3-sulfinate.

Molecular Properties

Compound Name4-chlorohexane-3-sulfinate
PubChem CID174681835
Molecular FormulaC6H12ClO2S-
Molecular Weight183.68 g/mol
Exact Mass183.03
IUPAC Name4-chlorohexane-3-sulfinate
SMILESCCC(Cl)C(CC)S(=O)[O-]
InChIInChI=1S/C6H13ClO2S/c1-3-5(7)6(4-2)10(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyXTUFFAPELFWRJM-UHFFFAOYSA-M
XLogP1.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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 4-chlorohexane-3-sulfinate?
The IUPAC name of 4-chlorohexane-3-sulfinate (CID 174681835) is 4-chlorohexane-3-sulfinate.
What is the SMILES notation for 4-chlorohexane-3-sulfinate?
The canonical SMILES for 4-chlorohexane-3-sulfinate is CCC(Cl)C(CC)S(=O)[O-].
What is the InChIKey of 4-chlorohexane-3-sulfinate?
The InChIKey is XTUFFAPELFWRJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13ClO2S/c1-3-5(7)6(4-2)10(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 4-chlorohexane-3-sulfinate?
4-chlorohexane-3-sulfinate has a molecular weight of 183.68 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorohexane-3-sulfinate is sourced from PubChem (CID 174681835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).