sodium 1,1-dibromoethanesulfonate

C2H3Br2NaO3S — CID 23713258

IUPACsodium 1,1-dibromoethanesulfonate
SMILESCC(Br)(Br)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H4Br2O3S.Na/c1-2(3,4)8(5,6)7;/h1H3,(H,5,6,7);/q;+1/p-1
InChIKeyYOEDSPGOICMHPK-UHFFFAOYSA-M
MW289.91 g/mol
LogP-2.00
Rot. Bonds1

About sodium 1,1-dibromoethanesulfonate

sodium 1,1-dibromoethanesulfonate (PubChem CID 23713258) has the molecular formula C2H3Br2NaO3S and a molecular weight of 289.91 g/mol. Its IUPAC name is sodium 1,1-dibromoethanesulfonate.

Molecular Properties

Compound Namesodium 1,1-dibromoethanesulfonate
PubChem CID23713258
Molecular FormulaC2H3Br2NaO3S
Molecular Weight289.91 g/mol
Exact Mass287.81
IUPAC Namesodium 1,1-dibromoethanesulfonate
SMILESCC(Br)(Br)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H4Br2O3S.Na/c1-2(3,4)8(5,6)7;/h1H3,(H,5,6,7);/q;+1/p-1
InChIKeyYOEDSPGOICMHPK-UHFFFAOYSA-M
XLogP-2.00
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.91
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate
CID 141236785
sodium 2-methylbutane-2-sulfonate
CID 175907175
sodium triiodomethanesulfonate
CID 157469024
1,1,1-trifluoro-2-methylpropane-2-sulfonate
CID 159704009
trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
CID 175688576
tert-butylazanium;hydrogen sulfate
CID 24996679
sodium;sulfate;heptahydrate
CID 18522796
copper;tetrasodium;trisulfate
CID 158226440
trisodium;bromide;sulfate
CID 173076247
sodium;2-bromo-2-methylpropane;hydride
CID 174910439
ditert-butyliodanium;trifluoromethanesulfonate
CID 87291991

Frequently Asked Questions

What is the IUPAC name of sodium 1,1-dibromoethanesulfonate?
The IUPAC name of sodium 1,1-dibromoethanesulfonate (CID 23713258) is sodium 1,1-dibromoethanesulfonate.
What is the SMILES notation for sodium 1,1-dibromoethanesulfonate?
The canonical SMILES for sodium 1,1-dibromoethanesulfonate is CC(Br)(Br)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1-dibromoethanesulfonate?
The InChIKey is YOEDSPGOICMHPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4Br2O3S.Na/c1-2(3,4)8(5,6)7;/h1H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 1,1-dibromoethanesulfonate?
sodium 1,1-dibromoethanesulfonate has a molecular weight of 289.91 g/mol, XLogP of -2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1-dibromoethanesulfonate is sourced from PubChem (CID 23713258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).