1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane

C9H13F4O6S3- — CID 59584374

IUPAC1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
SMILESCS(=O)(=O)[C-](S(=O)(=O)C1CCCC(F)C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F4O6S3/c1-20(14,15)8(22(18,19)9(11,12)13)21(16,17)7-4-2-3-6(10)5-7/h6-7H,2-5H2,1H3/q-1
InChIKeyFDDHPZQNQAZKKF-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.11
Rot. Bonds4

About 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane

1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane (PubChem CID 59584374) has the molecular formula C9H13F4O6S3- and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane.

Molecular Properties

Compound Name1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
PubChem CID59584374
Molecular FormulaC9H13F4O6S3-
Molecular Weight389.39 g/mol
Exact Mass388.98
IUPAC Name1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
SMILESCS(=O)(=O)[C-](S(=O)(=O)C1CCCC(F)C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F4O6S3/c1-20(14,15)8(22(18,19)9(11,12)13)21(16,17)7-4-2-3-6(10)5-7/h6-7H,2-5H2,1H3/q-1
InChIKeyFDDHPZQNQAZKKF-UHFFFAOYSA-N
XLogP1.11
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
The IUPAC name of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane (CID 59584374) is 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane.
What is the SMILES notation for 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
The canonical SMILES for 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane is CS(=O)(=O)[C-](S(=O)(=O)C1CCCC(F)C1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
The InChIKey is FDDHPZQNQAZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4O6S3/c1-20(14,15)8(22(18,19)9(11,12)13)21(16,17)7-4-2-3-6(10)5-7/h6-7H,2-5H2,1H3/q-1.
What are the key properties of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane has a molecular weight of 389.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane is sourced from PubChem (CID 59584374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).