2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride

C11H10Cl2F3NO3S — CID 115522582

IUPAC2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCCCC(F)(F)F)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H10Cl2F3NO3S/c12-8-3-2-7(6-9(8)21(13,19)20)10(18)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5H2,(H,17,18)
InChIKeyDXIGXVHOZPEBTK-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.34
Rot. Bonds5

About 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride

2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 115522582) has the molecular formula C11H10Cl2F3NO3S and a molecular weight of 364.17 g/mol. Its IUPAC name is 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
PubChem CID115522582
Molecular FormulaC11H10Cl2F3NO3S
Molecular Weight364.17 g/mol
Exact Mass362.97
IUPAC Name2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCCCC(F)(F)F)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H10Cl2F3NO3S/c12-8-3-2-7(6-9(8)21(13,19)20)10(18)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5H2,(H,17,18)
InChIKeyDXIGXVHOZPEBTK-UHFFFAOYSA-N
XLogP3.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65371621
3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326613
4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115519611
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 43523684
2-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridine-4-carboxamide
CID 103766068
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
3-hydroxy-4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 104629259
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
2-chloro-5-[2-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65370822
2-chloro-5-(2-chloroacetyl)benzenesulfonyl chloride
CID 88831964

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride (CID 115522582) is 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride is O=C(NCCCC(F)(F)F)c1ccc(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is DXIGXVHOZPEBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3NO3S/c12-8-3-2-7(6-9(8)21(13,19)20)10(18)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5H2,(H,17,18).
What are the key properties of 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 364.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 115522582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).