3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride

C12H13ClFNO3S — CID 114155874

IUPAC3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)=CCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H13ClFNO3S/c1-8(2)3-4-15-12(16)9-5-10(14)7-11(6-9)19(13,17)18/h3,5-7H,4H2,1-2H3,(H,15,16)
InChIKeyLKARPPZTONTMKD-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.45
Rot. Bonds4

About 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride

3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride (PubChem CID 114155874) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride
PubChem CID114155874
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)=CCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H13ClFNO3S/c1-8(2)3-4-15-12(16)9-5-10(14)7-11(6-9)19(13,17)18/h3,5-7H,4H2,1-2H3,(H,15,16)
InChIKeyLKARPPZTONTMKD-UHFFFAOYSA-N
XLogP2.45
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528204
3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65396992
3-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
CID 106213462
3,5-dibromo-N-(3-methylbut-2-enyl)benzamide
CID 106189386
3-[(2-ethylcyclopropyl)carbamoyl]-5-fluorobenzenesulfonyl chloride
CID 114107923
3-amino-5-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179693
3-(ethylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 65368215
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528184
3-fluoro-5-[methyl(2-methylsulfonylethyl)carbamoyl]benzenesulfonyl chloride
CID 79846258
4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65396573
3,5-difluoro-N-(2-oxopropyl)benzamide
CID 64997120

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride (CID 114155874) is 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride is CC(C)=CCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is LKARPPZTONTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-8(2)3-4-15-12(16)9-5-10(14)7-11(6-9)19(13,17)18/h3,5-7H,4H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 305.76 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 114155874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).