1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride

C13H12ClFN2O2S — CID 82915013

IUPAC1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride
SMILESN#CCCCCn1cc(S(=O)(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C13H12ClFN2O2S/c14-20(18,19)13-9-17(7-3-1-2-6-16)12-5-4-10(15)8-11(12)13/h4-5,8-9H,1-3,7H2
InChIKeyXASHDJWOCQXBPT-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride

1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride (PubChem CID 82915013) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride
PubChem CID82915013
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride
SMILESN#CCCCCn1cc(S(=O)(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C13H12ClFN2O2S/c14-20(18,19)13-9-17(7-3-1-2-6-16)12-5-4-10(15)8-11(12)13/h4-5,8-9H,1-3,7H2
InChIKeyXASHDJWOCQXBPT-UHFFFAOYSA-N
XLogP3.40
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride?
The IUPAC name of 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride (CID 82915013) is 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride.
What is the SMILES notation for 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride?
The canonical SMILES for 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride is N#CCCCCn1cc(S(=O)(=O)Cl)c2cc(F)ccc21.
What is the InChIKey of 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride?
The InChIKey is XASHDJWOCQXBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-20(18,19)13-9-17(7-3-1-2-6-16)12-5-4-10(15)8-11(12)13/h4-5,8-9H,1-3,7H2.
What are the key properties of 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride?
1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride has a molecular weight of 314.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-5-fluoroindole-3-sulfonyl chloride is sourced from PubChem (CID 82915013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).