3-(trifluoromethylsulfonyl)pentane-1,5-diol

C6H10F3O4S- — CID 21357084

IUPAC3-(trifluoromethylsulfonyl)pentane-1,5-diol
SMILESO=S(=O)([C-](CCO)CCO)C(F)(F)F
InChIInChI=1S/C6H10F3O4S/c7-6(8,9)14(12,13)5(1-3-10)2-4-11/h10-11H,1-4H2/q-1
InChIKeyXBTDGQUOUVUWGV-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.22
Rot. Bonds5

About 3-(trifluoromethylsulfonyl)pentane-1,5-diol

3-(trifluoromethylsulfonyl)pentane-1,5-diol (PubChem CID 21357084) has the molecular formula C6H10F3O4S- and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)pentane-1,5-diol
PubChem CID21357084
Molecular FormulaC6H10F3O4S-
Molecular Weight235.20 g/mol
Exact Mass235.03
IUPAC Name3-(trifluoromethylsulfonyl)pentane-1,5-diol
SMILESO=S(=O)([C-](CCO)CCO)C(F)(F)F
InChIInChI=1S/C6H10F3O4S/c7-6(8,9)14(12,13)5(1-3-10)2-4-11/h10-11H,1-4H2/q-1
InChIKeyXBTDGQUOUVUWGV-UHFFFAOYSA-N
XLogP0.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(trifluoromethylsulfonyl)pentane-1,5-diol?
The IUPAC name of 3-(trifluoromethylsulfonyl)pentane-1,5-diol (CID 21357084) is 3-(trifluoromethylsulfonyl)pentane-1,5-diol.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)pentane-1,5-diol?
The canonical SMILES for 3-(trifluoromethylsulfonyl)pentane-1,5-diol is O=S(=O)([C-](CCO)CCO)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)pentane-1,5-diol?
The InChIKey is XBTDGQUOUVUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3O4S/c7-6(8,9)14(12,13)5(1-3-10)2-4-11/h10-11H,1-4H2/q-1.
What are the key properties of 3-(trifluoromethylsulfonyl)pentane-1,5-diol?
3-(trifluoromethylsulfonyl)pentane-1,5-diol has a molecular weight of 235.20 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)pentane-1,5-diol is sourced from PubChem (CID 21357084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).