2-bromoprop-2-ene-1-sulfonic acid

C3H5BrO3S — CID 175061384

IUPAC2-bromoprop-2-ene-1-sulfonic acid
SMILESC=C(Br)CS(=O)(=O)O
InChIInChI=1S/C3H5BrO3S/c1-3(4)2-8(5,6)7/h1-2H2,(H,5,6,7)
InChIKeyKLSHGCSEKWFYQG-UHFFFAOYSA-N
MW201.04 g/mol
LogP0.78
Rot. Bonds2

About 2-bromoprop-2-ene-1-sulfonic acid

2-bromoprop-2-ene-1-sulfonic acid (PubChem CID 175061384) has the molecular formula C3H5BrO3S and a molecular weight of 201.04 g/mol. Its IUPAC name is 2-bromoprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-bromoprop-2-ene-1-sulfonic acid
PubChem CID175061384
Molecular FormulaC3H5BrO3S
Molecular Weight201.04 g/mol
Exact Mass199.91
IUPAC Name2-bromoprop-2-ene-1-sulfonic acid
SMILESC=C(Br)CS(=O)(=O)O
InChIInChI=1S/C3H5BrO3S/c1-3(4)2-8(5,6)7/h1-2H2,(H,5,6,7)
InChIKeyKLSHGCSEKWFYQG-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.04
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ene-1,2-disulfonic acid
CID 87689860
2-fluoroprop-2-ene-1-sulfonic acid
CID 87155261
2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
magnesium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879880
calcium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879873
2-methoxyprop-2-ene-1-sulfonic acid
CID 175208097
2-methylidenepentane-1-sulfonic acid
CID 88537224
sodium 2-carbamoylprop-2-ene-1-sulfonic acid
CID 18763472
CID 87367407
CID 87367407
sodium;2-carbamoylprop-2-ene-1-sulfonic acid;hydride
CID 173229255
N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
CID 174514420
azane;2-sulfoacetic acid
CID 131882326

Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-2-ene-1-sulfonic acid?
The IUPAC name of 2-bromoprop-2-ene-1-sulfonic acid (CID 175061384) is 2-bromoprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 2-bromoprop-2-ene-1-sulfonic acid?
The canonical SMILES for 2-bromoprop-2-ene-1-sulfonic acid is C=C(Br)CS(=O)(=O)O.
What is the InChIKey of 2-bromoprop-2-ene-1-sulfonic acid?
The InChIKey is KLSHGCSEKWFYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO3S/c1-3(4)2-8(5,6)7/h1-2H2,(H,5,6,7).
What are the key properties of 2-bromoprop-2-ene-1-sulfonic acid?
2-bromoprop-2-ene-1-sulfonic acid has a molecular weight of 201.04 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 175061384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).