(2,2-dichloro-3-sulfooxypropyl) sulfite

C3H5Cl2O7S2- — CID 118684556

IUPAC(2,2-dichloro-3-sulfooxypropyl) sulfite
SMILESO=S([O-])OCC(Cl)(Cl)COS(=O)(=O)O
InChIInChI=1S/C3H6Cl2O7S2/c4-3(5,1-11-13(6)7)2-12-14(8,9)10/h1-2H2,(H,6,7)(H,8,9,10)/p-1
InChIKeyKCTSNPXRBKCRCO-UHFFFAOYSA-M
MW288.11 g/mol
LogP-0.21
Rot. Bonds6

About (2,2-dichloro-3-sulfooxypropyl) sulfite

(2,2-dichloro-3-sulfooxypropyl) sulfite (PubChem CID 118684556) has the molecular formula C3H5Cl2O7S2- and a molecular weight of 288.11 g/mol. Its IUPAC name is (2,2-dichloro-3-sulfooxypropyl) sulfite.

Molecular Properties

Compound Name(2,2-dichloro-3-sulfooxypropyl) sulfite
PubChem CID118684556
Molecular FormulaC3H5Cl2O7S2-
Molecular Weight288.11 g/mol
Exact Mass286.89
IUPAC Name(2,2-dichloro-3-sulfooxypropyl) sulfite
SMILESO=S([O-])OCC(Cl)(Cl)COS(=O)(=O)O
InChIInChI=1S/C3H6Cl2O7S2/c4-3(5,1-11-13(6)7)2-12-14(8,9)10/h1-2H2,(H,6,7)(H,8,9,10)/p-1
InChIKeyKCTSNPXRBKCRCO-UHFFFAOYSA-M
XLogP-0.21
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-3-sulfooxypropyl) sulfite?
The IUPAC name of (2,2-dichloro-3-sulfooxypropyl) sulfite (CID 118684556) is (2,2-dichloro-3-sulfooxypropyl) sulfite.
What is the SMILES notation for (2,2-dichloro-3-sulfooxypropyl) sulfite?
The canonical SMILES for (2,2-dichloro-3-sulfooxypropyl) sulfite is O=S([O-])OCC(Cl)(Cl)COS(=O)(=O)O.
What is the InChIKey of (2,2-dichloro-3-sulfooxypropyl) sulfite?
The InChIKey is KCTSNPXRBKCRCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6Cl2O7S2/c4-3(5,1-11-13(6)7)2-12-14(8,9)10/h1-2H2,(H,6,7)(H,8,9,10)/p-1.
What are the key properties of (2,2-dichloro-3-sulfooxypropyl) sulfite?
(2,2-dichloro-3-sulfooxypropyl) sulfite has a molecular weight of 288.11 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-3-sulfooxypropyl) sulfite is sourced from PubChem (CID 118684556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).