1,1-difluorooctylsulfonylbenzene

C14H20F2O2S — CID 11580147

IUPAC1,1-difluorooctylsulfonylbenzene
SMILESCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O2S/c1-2-3-4-5-9-12-14(15,16)19(17,18)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyJOOFXWWHQSUNQK-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.41
Rot. Bonds8

About 1,1-difluorooctylsulfonylbenzene

1,1-difluorooctylsulfonylbenzene (PubChem CID 11580147) has the molecular formula C14H20F2O2S and a molecular weight of 290.37 g/mol. Its IUPAC name is 1,1-difluorooctylsulfonylbenzene.

Molecular Properties

Compound Name1,1-difluorooctylsulfonylbenzene
PubChem CID11580147
Molecular FormulaC14H20F2O2S
Molecular Weight290.37 g/mol
Exact Mass290.12
IUPAC Name1,1-difluorooctylsulfonylbenzene
SMILESCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O2S/c1-2-3-4-5-9-12-14(15,16)19(17,18)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyJOOFXWWHQSUNQK-UHFFFAOYSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
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 1,1-difluorooctylsulfonylbenzene?
The IUPAC name of 1,1-difluorooctylsulfonylbenzene (CID 11580147) is 1,1-difluorooctylsulfonylbenzene.
What is the SMILES notation for 1,1-difluorooctylsulfonylbenzene?
The canonical SMILES for 1,1-difluorooctylsulfonylbenzene is CCCCCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,1-difluorooctylsulfonylbenzene?
The InChIKey is JOOFXWWHQSUNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2S/c1-2-3-4-5-9-12-14(15,16)19(17,18)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3.
What are the key properties of 1,1-difluorooctylsulfonylbenzene?
1,1-difluorooctylsulfonylbenzene has a molecular weight of 290.37 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorooctylsulfonylbenzene is sourced from PubChem (CID 11580147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).