5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride

C13H13ClFNO2S — CID 82914612

IUPAC5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride
SMILESC=C(CC)Cn1cc(S(=O)(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2S/c1-3-9(2)7-16-8-13(19(14,17)18)11-6-10(15)4-5-12(11)16/h4-6,8H,2-3,7H2,1H3
InChIKeyZYOSBJHYWRSRAZ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.67
Rot. Bonds4

About 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride

5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride (PubChem CID 82914612) has the molecular formula C13H13ClFNO2S and a molecular weight of 301.77 g/mol. Its IUPAC name is 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride
PubChem CID82914612
Molecular FormulaC13H13ClFNO2S
Molecular Weight301.77 g/mol
Exact Mass301.03
IUPAC Name5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride
SMILESC=C(CC)Cn1cc(S(=O)(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2S/c1-3-9(2)7-16-8-13(19(14,17)18)11-6-10(15)4-5-12(11)16/h4-6,8H,2-3,7H2,1H3
InChIKeyZYOSBJHYWRSRAZ-UHFFFAOYSA-N
XLogP3.67
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-(2-methylpentyl)indole-3-sulfonyl chloride
CID 82695785
1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride
CID 82915012
5-fluoro-1-[2-(trifluoromethoxy)ethyl]indole-3-sulfonyl chloride
CID 82011788
5-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-3-sulfonyl chloride
CID 116617195
1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride
CID 82915013
5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-sulfonamide
CID 82696374
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoroquinolin-4-one
CID 20874612
2-ethyl-4-fluorobenzenesulfonyl chloride
CID 87439180
1-ethyl-5-fluoro-3-(propan-2-ylsulfonylmethyl)indole
CID 117175519
5-fluoro-1-(4-methoxybutyl)indole-3-sulfonamide
CID 113437296
1-[(E)-2,3-dichloroprop-2-enyl]indole-3-sulfonyl chloride
CID 82915350
1-(5-fluoro-1-methylsulfonylindol-3-yl)propan-1-one
CID 134345481

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride?
The IUPAC name of 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride (CID 82914612) is 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride.
What is the SMILES notation for 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride?
The canonical SMILES for 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride is C=C(CC)Cn1cc(S(=O)(=O)Cl)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride?
The InChIKey is ZYOSBJHYWRSRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2S/c1-3-9(2)7-16-8-13(19(14,17)18)11-6-10(15)4-5-12(11)16/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride?
5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride has a molecular weight of 301.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-methylidenebutyl)indole-3-sulfonyl chloride is sourced from PubChem (CID 82914612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).