4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride

C11H11ClF3NO3S — CID 115519611

IUPAC4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCCCC(F)(F)F)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C11H11ClF3NO3S/c12-20(18,19)9-4-2-8(3-5-9)10(17)16-7-1-6-11(13,14)15/h2-5H,1,6-7H2,(H,16,17)
InChIKeyRRNFEKSXDSKWHX-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.69
Rot. Bonds5

About 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride

4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 115519611) has the molecular formula C11H11ClF3NO3S and a molecular weight of 329.73 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
PubChem CID115519611
Molecular FormulaC11H11ClF3NO3S
Molecular Weight329.73 g/mol
Exact Mass329.01
IUPAC Name4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCCCC(F)(F)F)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C11H11ClF3NO3S/c12-20(18,19)9-4-2-8(3-5-9)10(17)16-7-1-6-11(13,14)15/h2-5H,1,6-7H2,(H,16,17)
InChIKeyRRNFEKSXDSKWHX-UHFFFAOYSA-N
XLogP2.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.69
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-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115522582
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
6-bromo-N-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
CID 79420880
4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride
CID 79360136
3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326613
2-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridine-4-carboxamide
CID 103766068
(4-chlorosulfonylphenyl)-[3-[(4-fluorobenzoyl)amino]propyl]carbamic acid
CID 156652582
4-fluoro-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65397043
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
CID 115521811

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride (CID 115519611) is 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride is O=C(NCCCC(F)(F)F)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is RRNFEKSXDSKWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3S/c12-20(18,19)9-4-2-8(3-5-9)10(17)16-7-1-6-11(13,14)15/h2-5H,1,6-7H2,(H,16,17).
What are the key properties of 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride?
4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 329.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 115519611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).