(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'}

Analyze (2,2-dichloro-3-sulfooxypropyl) sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-sulfooxyhex-3-ynyl sulfite
CID 118684568
(2-azaniumyl-2-methylpropyl) sulfite
CID 3776556
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
CID 168867676
methylsulfonyloxymethyl sulfite
CID 58470984
alumane;chloro hydrogen sulfate;iron
CID 174709117
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
(2-methyl-2-nitropropyl) sulfite
CID 174843146
3-sulfinooxypropyl hydrogen sulfate
CID 54529946
sodium;dodecyl hydrogen sulfate;hydride;hydrogen sulfite
CID 174853065
chloro hydrogen sulfate;iron
CID 173330571
bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171

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).