2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid

C7H12BrNO4S — CID 168504951

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
SMILESO=C1CC(CBr)CN1CCS(=O)(=O)O
InChIInChI=1S/C7H12BrNO4S/c8-4-6-3-7(10)9(5-6)1-2-14(11,12)13/h6H,1-5H2,(H,11,12,13)
InChIKeyVMHSAISBPABARV-UHFFFAOYSA-N
MW286.15 g/mol
LogP0.12
Rot. Bonds4

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid (PubChem CID 168504951) has the molecular formula C7H12BrNO4S and a molecular weight of 286.15 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
PubChem CID168504951
Molecular FormulaC7H12BrNO4S
Molecular Weight286.15 g/mol
Exact Mass284.97
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
SMILESO=C1CC(CBr)CN1CCS(=O)(=O)O
InChIInChI=1S/C7H12BrNO4S/c8-4-6-3-7(10)9(5-6)1-2-14(11,12)13/h6H,1-5H2,(H,11,12,13)
InChIKeyVMHSAISBPABARV-UHFFFAOYSA-N
XLogP0.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 50.12
H-Bond Donors ≤ 51
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

2-(4-amino-2-oxopyrrolidin-1-yl)ethanesulfonic acid
CID 168700166
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
CID 83295024
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168504859
4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one
CID 168503140
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
CID 168691341
4-(bromomethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-one
CID 168504855
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid (CID 168504951) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid is O=C1CC(CBr)CN1CCS(=O)(=O)O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid?
The InChIKey is VMHSAISBPABARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO4S/c8-4-6-3-7(10)9(5-6)1-2-14(11,12)13/h6H,1-5H2,(H,11,12,13).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid has a molecular weight of 286.15 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 168504951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).