[5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate

C8H15F3O6S2 — CID 18968685

IUPAC[5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H15F3O6S2/c1-18(12,13)16-5-3-7(8(9,10)11)4-6-17-19(2,14)15/h7H,3-6H2,1-2H3
InChIKeyFUUYNFLBSASLSA-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.90
Rot. Bonds8

About [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate

[5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate (PubChem CID 18968685) has the molecular formula C8H15F3O6S2 and a molecular weight of 328.33 g/mol. Its IUPAC name is [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate.

Molecular Properties

Compound Name[5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate
PubChem CID18968685
Molecular FormulaC8H15F3O6S2
Molecular Weight328.33 g/mol
Exact Mass328.03
IUPAC Name[5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H15F3O6S2/c1-18(12,13)16-5-3-7(8(9,10)11)4-6-17-19(2,14)15/h7H,3-6H2,1-2H3
InChIKeyFUUYNFLBSASLSA-UHFFFAOYSA-N
XLogP0.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate?
The IUPAC name of [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate (CID 18968685) is [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate.
What is the SMILES notation for [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate?
The canonical SMILES for [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate is CS(=O)(=O)OCCC(CCOS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate?
The InChIKey is FUUYNFLBSASLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O6S2/c1-18(12,13)16-5-3-7(8(9,10)11)4-6-17-19(2,14)15/h7H,3-6H2,1-2H3.
What are the key properties of [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate?
[5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate has a molecular weight of 328.33 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyloxy-3-(trifluoromethyl)pentyl] methanesulfonate is sourced from PubChem (CID 18968685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).