1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol

C9H17F3O3S — CID 155568115

IUPAC1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol
SMILESCCCCCCS(=O)(=O)CC(O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyQDMLQQLCIYRLHF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.90
Rot. Bonds7

About 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol

1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol (PubChem CID 155568115) has the molecular formula C9H17F3O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol
PubChem CID155568115
Molecular FormulaC9H17F3O3S
Molecular Weight262.29 g/mol
Exact Mass262.09
IUPAC Name1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol
SMILESCCCCCCS(=O)(=O)CC(O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyQDMLQQLCIYRLHF-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol (CID 155568115) is 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol is CCCCCCS(=O)(=O)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol?
The InChIKey is QDMLQQLCIYRLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol?
1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol has a molecular weight of 262.29 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-hexylsulfonylpropan-2-ol is sourced from PubChem (CID 155568115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).