3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride

C10H7BrClF4NO3S — CID 106292523

IUPAC3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC(F)(F)C(F)F)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H7BrClF4NO3S/c11-6-1-5(2-7(3-6)21(12,19)20)8(18)17-4-10(15,16)9(13)14/h1-3,9H,4H2,(H,17,18)
InChIKeyHFCIURPKUYFVQI-UHFFFAOYSA-N
MW412.59 g/mol
LogP3.01
Rot. Bonds5

About 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride

3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 106292523) has the molecular formula C10H7BrClF4NO3S and a molecular weight of 412.59 g/mol. Its IUPAC name is 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
PubChem CID106292523
Molecular FormulaC10H7BrClF4NO3S
Molecular Weight412.59 g/mol
Exact Mass410.90
IUPAC Name3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC(F)(F)C(F)F)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H7BrClF4NO3S/c11-6-1-5(2-7(3-6)21(12,19)20)8(18)17-4-10(15,16)9(13)14/h1-3,9H,4H2,(H,17,18)
InChIKeyHFCIURPKUYFVQI-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
CID 65371168
3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 114942395
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
CID 106213459
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
2-fluoro-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106295727
2-methyl-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106295733
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395
3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 106173076
2-methyl-5-(2,2,3,3-tetrafluoropropylcarbamoyl)furan-3-sulfonyl chloride
CID 106295734
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
3-(ethylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 65368215
2-amino-6-methyl-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 114169847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride (CID 106292523) is 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride is O=C(NCC(F)(F)C(F)F)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is HFCIURPKUYFVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF4NO3S/c11-6-1-5(2-7(3-6)21(12,19)20)8(18)17-4-10(15,16)9(13)14/h1-3,9H,4H2,(H,17,18).
What are the key properties of 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride?
3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 412.59 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 106292523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).