1-bromoethanesulfonate

C2H4BrO3S- — CID 22728676

IUPAC1-bromoethanesulfonate
SMILESCC(Br)S(=O)(=O)[O-]
InChIInChI=1S/C2H5BrO3S/c1-2(3)7(4,5)6/h2H,1H3,(H,4,5,6)/p-1
InChIKeyGMPYNOTVKNXELU-UHFFFAOYSA-M
MW188.02 g/mol
LogP0.27
Rot. Bonds1

About 1-bromoethanesulfonate

1-bromoethanesulfonate (PubChem CID 22728676) has the molecular formula C2H4BrO3S- and a molecular weight of 188.02 g/mol. Its IUPAC name is 1-bromoethanesulfonate.

Molecular Properties

Compound Name1-bromoethanesulfonate
PubChem CID22728676
Molecular FormulaC2H4BrO3S-
Molecular Weight188.02 g/mol
Exact Mass186.91
IUPAC Name1-bromoethanesulfonate
SMILESCC(Br)S(=O)(=O)[O-]
InChIInChI=1S/C2H5BrO3S/c1-2(3)7(4,5)6/h2H,1H3,(H,4,5,6)/p-1
InChIKeyGMPYNOTVKNXELU-UHFFFAOYSA-M
XLogP0.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 50.27
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

nickel(2+);bis(propane-2-sulfonate)
CID 18692784
1-bromo-1-methylsulfonylethane
CID 87262081
bis(tetramethylphosphanium);sulfate
CID 87132356
potassium 1-sulfanylethanesulfonate
CID 87974378
sodium;1-aminoethanesulfonate;ethene
CID 162261200
disodium;propane-1,2-disulfonate
CID 23131501
azane;hydron;1-sulfoethanesulfonate
CID 173184387
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
sodium 4-(1-bromoethyl)benzenesulfonate
CID 118340130
1,1-dibromo-2-methylpropane
CID 11663
lithium;niobium(5+);hexakis(propan-2-olate)
CID 131675684
CID 101210283
CID 101210283

Frequently Asked Questions

What is the IUPAC name of 1-bromoethanesulfonate?
The IUPAC name of 1-bromoethanesulfonate (CID 22728676) is 1-bromoethanesulfonate.
What is the SMILES notation for 1-bromoethanesulfonate?
The canonical SMILES for 1-bromoethanesulfonate is CC(Br)S(=O)(=O)[O-].
What is the InChIKey of 1-bromoethanesulfonate?
The InChIKey is GMPYNOTVKNXELU-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5BrO3S/c1-2(3)7(4,5)6/h2H,1H3,(H,4,5,6)/p-1.
What are the key properties of 1-bromoethanesulfonate?
1-bromoethanesulfonate has a molecular weight of 188.02 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethanesulfonate is sourced from PubChem (CID 22728676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).