3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol

C15H29F3O3S — CID 155541117

IUPAC3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol
SMILESCCCCCCCCCCCCS(=O)(=O)CC(O)C(F)(F)F
InChIInChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-22(20,21)13-14(19)15(16,17)18/h14,19H,2-13H2,1H3
InChIKeyFKLZEQNRFPJCOH-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.25
Rot. Bonds13

About 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol

3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol (PubChem CID 155541117) has the molecular formula C15H29F3O3S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol
PubChem CID155541117
Molecular FormulaC15H29F3O3S
Molecular Weight346.46 g/mol
Exact Mass346.18
IUPAC Name3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol
SMILESCCCCCCCCCCCCS(=O)(=O)CC(O)C(F)(F)F
InChIInChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-22(20,21)13-14(19)15(16,17)18/h14,19H,2-13H2,1H3
InChIKeyFKLZEQNRFPJCOH-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.25
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 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol (CID 155541117) is 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol is CCCCCCCCCCCCS(=O)(=O)CC(O)C(F)(F)F.
What is the InChIKey of 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is FKLZEQNRFPJCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-22(20,21)13-14(19)15(16,17)18/h14,19H,2-13H2,1H3.
What are the key properties of 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol?
3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 346.46 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfonyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 155541117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).