2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol

C9H14F6O3S — CID 143625320

IUPAC2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol
SMILESCCC(CCS(=O)(=O)CCO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3S/c1-2-7(8(10,11)12,9(13,14)15)3-5-19(17,18)6-4-16/h16H,2-6H2,1H3
InChIKeyLDBZRGBFBOMAKT-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.30
Rot. Bonds6

About 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol

2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol (PubChem CID 143625320) has the molecular formula C9H14F6O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol
PubChem CID143625320
Molecular FormulaC9H14F6O3S
Molecular Weight316.26 g/mol
Exact Mass316.06
IUPAC Name2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol
SMILESCCC(CCS(=O)(=O)CCO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3S/c1-2-7(8(10,11)12,9(13,14)15)3-5-19(17,18)6-4-16/h16H,2-6H2,1H3
InChIKeyLDBZRGBFBOMAKT-UHFFFAOYSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol?
The IUPAC name of 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol (CID 143625320) is 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol.
What is the SMILES notation for 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol?
The canonical SMILES for 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol is CCC(CCS(=O)(=O)CCO)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol?
The InChIKey is LDBZRGBFBOMAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3S/c1-2-7(8(10,11)12,9(13,14)15)3-5-19(17,18)6-4-16/h16H,2-6H2,1H3.
What are the key properties of 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol?
2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol has a molecular weight of 316.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(trifluoromethyl)pentylsulfonyl]ethanol is sourced from PubChem (CID 143625320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).