4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid

C9H6BrF3N2O3S — CID 76683857

IUPAC4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CBr)cc1C1(C(F)(F)F)N=N1
InChIInChI=1S/C9H6BrF3N2O3S/c10-4-5-1-2-7(19(16,17)18)6(3-5)8(14-15-8)9(11,12)13/h1-3H,4H2,(H,16,17,18)
InChIKeyLABVEPWJWKLHGW-UHFFFAOYSA-N
MW359.12 g/mol
LogP3.01
Rot. Bonds3

About 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid

4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid (PubChem CID 76683857) has the molecular formula C9H6BrF3N2O3S and a molecular weight of 359.12 g/mol. Its IUPAC name is 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid
PubChem CID76683857
Molecular FormulaC9H6BrF3N2O3S
Molecular Weight359.12 g/mol
Exact Mass357.92
IUPAC Name4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CBr)cc1C1(C(F)(F)F)N=N1
InChIInChI=1S/C9H6BrF3N2O3S/c10-4-5-1-2-7(19(16,17)18)6(3-5)8(14-15-8)9(11,12)13/h1-3H,4H2,(H,16,17,18)
InChIKeyLABVEPWJWKLHGW-UHFFFAOYSA-N
XLogP3.01
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid?
The IUPAC name of 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid (CID 76683857) is 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CBr)cc1C1(C(F)(F)F)N=N1.
What is the InChIKey of 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid?
The InChIKey is LABVEPWJWKLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O3S/c10-4-5-1-2-7(19(16,17)18)6(3-5)8(14-15-8)9(11,12)13/h1-3H,4H2,(H,16,17,18).
What are the key properties of 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid?
4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid has a molecular weight of 359.12 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonic acid is sourced from PubChem (CID 76683857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).