2-(4-bromobut-1-enyl)benzenesulfonic acid

C10H11BrO3S — CID 170498536

IUPAC2-(4-bromobut-1-enyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=CCCBr
InChIInChI=1S/C10H11BrO3S/c11-8-4-3-6-9-5-1-2-7-10(9)15(12,13)14/h1-3,5-7H,4,8H2,(H,12,13,14)
InChIKeyWRGKURGTPHLVAP-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.73
Rot. Bonds4

About 2-(4-bromobut-1-enyl)benzenesulfonic acid

2-(4-bromobut-1-enyl)benzenesulfonic acid (PubChem CID 170498536) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)benzenesulfonic acid
PubChem CID170498536
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name2-(4-bromobut-1-enyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=CCCBr
InChIInChI=1S/C10H11BrO3S/c11-8-4-3-6-9-5-1-2-7-10(9)15(12,13)14/h1-3,5-7H,4,8H2,(H,12,13,14)
InChIKeyWRGKURGTPHLVAP-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
1-(4-bromobut-1-enyl)-2-ethylbenzene
CID 170497012
2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
CID 170497308
2-(4-bromobut-1-enyl)benzenethiol
CID 170496899
N-[[2-(4-bromobut-1-enyl)phenyl]methylidene]hydroxylamine
CID 170497535
2-ethenylbenzenesulfonic acid
CID 161490655
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
disodium;hydride;2-[(E)-2-(2-phenylphenyl)ethenyl]benzenesulfonic acid
CID 173092772

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-enyl)benzenesulfonic acid?
The IUPAC name of 2-(4-bromobut-1-enyl)benzenesulfonic acid (CID 170498536) is 2-(4-bromobut-1-enyl)benzenesulfonic acid.
What is the SMILES notation for 2-(4-bromobut-1-enyl)benzenesulfonic acid?
The canonical SMILES for 2-(4-bromobut-1-enyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1C=CCCBr.
What is the InChIKey of 2-(4-bromobut-1-enyl)benzenesulfonic acid?
The InChIKey is WRGKURGTPHLVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c11-8-4-3-6-9-5-1-2-7-10(9)15(12,13)14/h1-3,5-7H,4,8H2,(H,12,13,14).
What are the key properties of 2-(4-bromobut-1-enyl)benzenesulfonic acid?
2-(4-bromobut-1-enyl)benzenesulfonic acid has a molecular weight of 291.17 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)benzenesulfonic acid is sourced from PubChem (CID 170498536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).