4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol

C8H12F6O5S2 — CID 58195628

IUPAC4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol
SMILESCC(C)C(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-4(2)5(15)3-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h4-6,15H,3H2,1-2H3
InChIKeyHRMQTADSPOONQV-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.59
Rot. Bonds5

About 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol

4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol (PubChem CID 58195628) has the molecular formula C8H12F6O5S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol.

Molecular Properties

Compound Name4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol
PubChem CID58195628
Molecular FormulaC8H12F6O5S2
Molecular Weight366.30 g/mol
Exact Mass366.00
IUPAC Name4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol
SMILESCC(C)C(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-4(2)5(15)3-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h4-6,15H,3H2,1-2H3
InChIKeyHRMQTADSPOONQV-UHFFFAOYSA-N
XLogP1.59
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol 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 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol?
The IUPAC name of 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol (CID 58195628) is 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol.
What is the SMILES notation for 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol?
The canonical SMILES for 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol is CC(C)C(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol?
The InChIKey is HRMQTADSPOONQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O5S2/c1-4(2)5(15)3-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h4-6,15H,3H2,1-2H3.
What are the key properties of 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol?
4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol has a molecular weight of 366.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol is sourced from PubChem (CID 58195628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).