3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide

C16H27F2NO2S — CID 70012716

IUPAC3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCC1C=C(F)C(F)=CC1(CCCCC)S(N)(=O)=O
InChIInChI=1S/C16H27F2NO2S/c1-3-5-7-9-13-11-14(17)15(18)12-16(13,22(19,20)21)10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H2,19,20,21)
InChIKeyPJTKPPKDZAMEFL-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.51
Rot. Bonds9

About 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide

3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 70012716) has the molecular formula C16H27F2NO2S and a molecular weight of 335.46 g/mol. Its IUPAC name is 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID70012716
Molecular FormulaC16H27F2NO2S
Molecular Weight335.46 g/mol
Exact Mass335.17
IUPAC Name3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCC1C=C(F)C(F)=CC1(CCCCC)S(N)(=O)=O
InChIInChI=1S/C16H27F2NO2S/c1-3-5-7-9-13-11-14(17)15(18)12-16(13,22(19,20)21)10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H2,19,20,21)
InChIKeyPJTKPPKDZAMEFL-UHFFFAOYSA-N
XLogP4.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide (CID 70012716) is 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide is CCCCCC1C=C(F)C(F)=CC1(CCCCC)S(N)(=O)=O.
What is the InChIKey of 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is PJTKPPKDZAMEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO2S/c1-3-5-7-9-13-11-14(17)15(18)12-16(13,22(19,20)21)10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide?
3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 335.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1,6-dipentylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 70012716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).