1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride

C12H11ClFNO2S — CID 82915012

IUPAC1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride
SMILESC/C=C/Cn1cc(S(=O)(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C12H11ClFNO2S/c1-2-3-6-15-8-12(18(13,16)17)10-7-9(14)4-5-11(10)15/h2-5,7-8H,6H2,1H3/b3-2+
InChIKeyYWEJOYFVLFAENS-NSCUHMNNSA-N
MW287.74 g/mol
LogP3.28
Rot. Bonds3

About 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride

1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride (PubChem CID 82915012) has the molecular formula C12H11ClFNO2S and a molecular weight of 287.74 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride
PubChem CID82915012
Molecular FormulaC12H11ClFNO2S
Molecular Weight287.74 g/mol
Exact Mass287.02
IUPAC Name1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride
SMILESC/C=C/Cn1cc(S(=O)(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C12H11ClFNO2S/c1-2-3-6-15-8-12(18(13,16)17)10-7-9(14)4-5-11(10)15/h2-5,7-8H,6H2,1H3/b3-2+
InChIKeyYWEJOYFVLFAENS-NSCUHMNNSA-N
XLogP3.28
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride?
The IUPAC name of 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride (CID 82915012) is 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride.
What is the SMILES notation for 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride?
The canonical SMILES for 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride is C/C=C/Cn1cc(S(=O)(=O)Cl)c2cc(F)ccc21.
What is the InChIKey of 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride?
The InChIKey is YWEJOYFVLFAENS-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11ClFNO2S/c1-2-3-6-15-8-12(18(13,16)17)10-7-9(14)4-5-11(10)15/h2-5,7-8H,6H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride?
1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride has a molecular weight of 287.74 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-5-fluoroindole-3-sulfonyl chloride is sourced from PubChem (CID 82915012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).