1,1-bis(trifluoromethylsulfonyl)octane

C10H16F6O4S2 — CID 23237357

IUPAC1,1-bis(trifluoromethylsulfonyl)octane
SMILESCCCCCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O4S2/c1-2-3-4-5-6-7-8(21(17,18)9(11,12)13)22(19,20)10(14,15)16/h8H,2-7H2,1H3
InChIKeyFWWTZLWFGYECRB-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.54
Rot. Bonds8

About 1,1-bis(trifluoromethylsulfonyl)octane

1,1-bis(trifluoromethylsulfonyl)octane (PubChem CID 23237357) has the molecular formula C10H16F6O4S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)octane.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)octane
PubChem CID23237357
Molecular FormulaC10H16F6O4S2
Molecular Weight378.36 g/mol
Exact Mass378.04
IUPAC Name1,1-bis(trifluoromethylsulfonyl)octane
SMILESCCCCCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O4S2/c1-2-3-4-5-6-7-8(21(17,18)9(11,12)13)22(19,20)10(14,15)16/h8H,2-7H2,1H3
InChIKeyFWWTZLWFGYECRB-UHFFFAOYSA-N
XLogP3.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.54
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 1,1-bis(trifluoromethylsulfonyl)octane?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)octane (CID 23237357) is 1,1-bis(trifluoromethylsulfonyl)octane.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)octane?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)octane is CCCCCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)octane?
The InChIKey is FWWTZLWFGYECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O4S2/c1-2-3-4-5-6-7-8(21(17,18)9(11,12)13)22(19,20)10(14,15)16/h8H,2-7H2,1H3.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)octane?
1,1-bis(trifluoromethylsulfonyl)octane has a molecular weight of 378.36 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)octane is sourced from PubChem (CID 23237357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).