3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride

C14H11BrFNO3S — CID 125468112

IUPAC3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(CBr)c1)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C14H11BrFNO3S/c15-9-10-3-1-5-12(7-10)17-14(18)11-4-2-6-13(8-11)21(16,19)20/h1-8H,9H2,(H,17,18)
InChIKeyYGTWYLDMDPUOGT-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.49
Rot. Bonds4

About 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride

3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 125468112) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride
PubChem CID125468112
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(CBr)c1)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C14H11BrFNO3S/c15-9-10-3-1-5-12(7-10)17-14(18)11-4-2-6-13(8-11)21(16,19)20/h1-8H,9H2,(H,17,18)
InChIKeyYGTWYLDMDPUOGT-UHFFFAOYSA-N
XLogP3.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
N-[3-(bromomethyl)phenyl]-3-chloro-4-iodobenzamide
CID 103212445
N-[3-(bromomethyl)phenyl]-3,5-dichlorobenzamide
CID 77231175
N-[3-(methoxymethyl)phenyl]-3-methylsulfonylbenzamide
CID 33099883
N-[3-(bromomethyl)phenyl]-3-chloro-4-hydroxybenzamide
CID 114307203
3-[benzyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 109064666
3-(dimethylsulfamoyl)-N-[3-(2-methylpropyl)phenyl]benzamide
CID 110425651
3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
CID 135538198
2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
CID 142738812
N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide
CID 113273954
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 33231642
3-(benzylsulfamoyl)-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300349

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride (CID 125468112) is 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride is O=C(Nc1cccc(CBr)c1)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is YGTWYLDMDPUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c15-9-10-3-1-5-12(7-10)17-14(18)11-4-2-6-13(8-11)21(16,19)20/h1-8H,9H2,(H,17,18).
What are the key properties of 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride?
3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride has a molecular weight of 372.22 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 125468112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).