7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol

C9H17F3O3S — CID 79953577

IUPAC7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol
SMILESCCS(=O)(=O)CCCC(O)CCC(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-2-16(14,15)7-3-4-8(13)5-6-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyNFARTSCRLQEVTE-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.90
Rot. Bonds7

About 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol

7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol (PubChem CID 79953577) has the molecular formula C9H17F3O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol.

Molecular Properties

Compound Name7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol
PubChem CID79953577
Molecular FormulaC9H17F3O3S
Molecular Weight262.29 g/mol
Exact Mass262.09
IUPAC Name7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol
SMILESCCS(=O)(=O)CCCC(O)CCC(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-2-16(14,15)7-3-4-8(13)5-6-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyNFARTSCRLQEVTE-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

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol?
The IUPAC name of 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol (CID 79953577) is 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol.
What is the SMILES notation for 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol?
The canonical SMILES for 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol is CCS(=O)(=O)CCCC(O)CCC(F)(F)F.
What is the InChIKey of 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol?
The InChIKey is NFARTSCRLQEVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S/c1-2-16(14,15)7-3-4-8(13)5-6-9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol?
7-ethylsulfonyl-1,1,1-trifluoroheptan-4-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 7-ethylsulfonyl-1,1,1-trifluoroheptan-4-ol is sourced from PubChem (CID 79953577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).