3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride

C12H13ClFNO3S — CID 113467227

IUPAC3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESC=CCC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H13ClFNO3S/c1-3-4-8(2)15-12(16)10-6-5-9(7-11(10)14)19(13,17)18/h3,5-8H,1,4H2,2H3,(H,15,16)
InChIKeyXFJGGBJFINAGLP-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.45
Rot. Bonds5

About 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride

3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 113467227) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID113467227
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESC=CCC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H13ClFNO3S/c1-3-4-8(2)15-12(16)10-6-5-9(7-11(10)14)19(13,17)18/h3,5-8H,1,4H2,2H3,(H,15,16)
InChIKeyXFJGGBJFINAGLP-UHFFFAOYSA-N
XLogP2.45
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 64603638
4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631325
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
CID 107035149
3,4,5-trifluoro-N-pent-4-en-2-ylbenzamide
CID 115631311
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330
2-hydroxy-4-methoxy-N-pent-4-en-2-ylbenzamide
CID 113237673
4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
CID 115631363
4-chloro-N-(4-chlorobutan-2-yl)-2-fluorobenzamide
CID 83187469
N-[(2S)-1-aminopropan-2-yl]-4-chloro-2-fluorobenzamide;hydrochloride
CID 120508532
2-fluoro-N-pent-4-en-2-ylpyridine-4-carboxamide
CID 115631310

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride (CID 113467227) is 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride is C=CCC(C)NC(=O)c1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is XFJGGBJFINAGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-3-4-8(2)15-12(16)10-6-5-9(7-11(10)14)19(13,17)18/h3,5-8H,1,4H2,2H3,(H,15,16).
What are the key properties of 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 305.76 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 113467227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).