(2,4-dichlorocyclohexyl) hydrogen sulfite

C6H10Cl2O3S — CID 91506990

IUPAC(2,4-dichlorocyclohexyl) hydrogen sulfite
SMILESO=S(O)OC1CCC(Cl)CC1Cl
InChIInChI=1S/C6H10Cl2O3S/c7-4-1-2-6(5(8)3-4)11-12(9)10/h4-6H,1-3H2,(H,9,10)
InChIKeySEZTWNFVBYMKJE-UHFFFAOYSA-N
MW233.12 g/mol
LogP1.91
Rot. Bonds2

About (2,4-dichlorocyclohexyl) hydrogen sulfite

(2,4-dichlorocyclohexyl) hydrogen sulfite (PubChem CID 91506990) has the molecular formula C6H10Cl2O3S and a molecular weight of 233.12 g/mol. Its IUPAC name is (2,4-dichlorocyclohexyl) hydrogen sulfite.

Molecular Properties

Compound Name(2,4-dichlorocyclohexyl) hydrogen sulfite
PubChem CID91506990
Molecular FormulaC6H10Cl2O3S
Molecular Weight233.12 g/mol
Exact Mass231.97
IUPAC Name(2,4-dichlorocyclohexyl) hydrogen sulfite
SMILESO=S(O)OC1CCC(Cl)CC1Cl
InChIInChI=1S/C6H10Cl2O3S/c7-4-1-2-6(5(8)3-4)11-12(9)10/h4-6H,1-3H2,(H,9,10)
InChIKeySEZTWNFVBYMKJE-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 (2,4-dichlorocyclohexyl) hydrogen sulfite?
The IUPAC name of (2,4-dichlorocyclohexyl) hydrogen sulfite (CID 91506990) is (2,4-dichlorocyclohexyl) hydrogen sulfite.
What is the SMILES notation for (2,4-dichlorocyclohexyl) hydrogen sulfite?
The canonical SMILES for (2,4-dichlorocyclohexyl) hydrogen sulfite is O=S(O)OC1CCC(Cl)CC1Cl.
What is the InChIKey of (2,4-dichlorocyclohexyl) hydrogen sulfite?
The InChIKey is SEZTWNFVBYMKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O3S/c7-4-1-2-6(5(8)3-4)11-12(9)10/h4-6H,1-3H2,(H,9,10).
What are the key properties of (2,4-dichlorocyclohexyl) hydrogen sulfite?
(2,4-dichlorocyclohexyl) hydrogen sulfite has a molecular weight of 233.12 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorocyclohexyl) hydrogen sulfite is sourced from PubChem (CID 91506990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).