(2,4-diiodocyclohexyl) sulfite

C6H9I2O3S- — CID 91805576

IUPAC(2,4-diiodocyclohexyl) sulfite
SMILESO=S([O-])OC1CCC(I)CC1I
InChIInChI=1S/C6H10I2O3S/c7-4-1-2-6(5(8)3-4)11-12(9)10/h4-6H,1-3H2,(H,9,10)/p-1
InChIKeyHKNCLSSEYACZQF-UHFFFAOYSA-M
MW415.01 g/mol
LogP1.96
Rot. Bonds2

About (2,4-diiodocyclohexyl) sulfite

(2,4-diiodocyclohexyl) sulfite (PubChem CID 91805576) has the molecular formula C6H9I2O3S- and a molecular weight of 415.01 g/mol. Its IUPAC name is (2,4-diiodocyclohexyl) sulfite.

Molecular Properties

Compound Name(2,4-diiodocyclohexyl) sulfite
PubChem CID91805576
Molecular FormulaC6H9I2O3S-
Molecular Weight415.01 g/mol
Exact Mass414.84
IUPAC Name(2,4-diiodocyclohexyl) sulfite
SMILESO=S([O-])OC1CCC(I)CC1I
InChIInChI=1S/C6H10I2O3S/c7-4-1-2-6(5(8)3-4)11-12(9)10/h4-6H,1-3H2,(H,9,10)/p-1
InChIKeyHKNCLSSEYACZQF-UHFFFAOYSA-M
XLogP1.96
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-diiodocyclohexyl) sulfite?
The IUPAC name of (2,4-diiodocyclohexyl) sulfite (CID 91805576) is (2,4-diiodocyclohexyl) sulfite.
What is the SMILES notation for (2,4-diiodocyclohexyl) sulfite?
The canonical SMILES for (2,4-diiodocyclohexyl) sulfite is O=S([O-])OC1CCC(I)CC1I.
What is the InChIKey of (2,4-diiodocyclohexyl) sulfite?
The InChIKey is HKNCLSSEYACZQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10I2O3S/c7-4-1-2-6(5(8)3-4)11-12(9)10/h4-6H,1-3H2,(H,9,10)/p-1.
What are the key properties of (2,4-diiodocyclohexyl) sulfite?
(2,4-diiodocyclohexyl) sulfite has a molecular weight of 415.01 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diiodocyclohexyl) sulfite is sourced from PubChem (CID 91805576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).