(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate

C10H15F3O6S — CID 89115496

IUPAC(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCC(SOOO)(C(=O)OC1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C10H15F3O6S/c1-9(10(11,12)13,20-19-18-16)8(15)17-7-4-2-3-6(14)5-7/h6-7,14,16H,2-5H2,1H3
InChIKeySSZLHSXKAGEQSE-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.22
Rot. Bonds5

About (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate

(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate (PubChem CID 89115496) has the molecular formula C10H15F3O6S and a molecular weight of 320.29 g/mol. Its IUPAC name is (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate
PubChem CID89115496
Molecular FormulaC10H15F3O6S
Molecular Weight320.29 g/mol
Exact Mass320.05
IUPAC Name(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCC(SOOO)(C(=O)OC1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C10H15F3O6S/c1-9(10(11,12)13,20-19-18-16)8(15)17-7-4-2-3-6(14)5-7/h6-7,14,16H,2-5H2,1H3
InChIKeySSZLHSXKAGEQSE-UHFFFAOYSA-N
XLogP2.22
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602439
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
CID 88644147
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814218
cis-(1R,3S)-3-[(1S,3R)-3-hydroxycyclohexyl]oxycyclohexan-1-ol
CID 69296873
(3-methylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62821410
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
cis-(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-ol
CID 14172793
2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881605
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
(3-methylcyclohexyl) 3-amino-2,2-dimethylpropanoate
CID 115428214

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate (CID 89115496) is (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate is CC(SOOO)(C(=O)OC1CCCC(O)C1)C(F)(F)F.
What is the InChIKey of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is SSZLHSXKAGEQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O6S/c1-9(10(11,12)13,20-19-18-16)8(15)17-7-4-2-3-6(14)5-7/h6-7,14,16H,2-5H2,1H3.
What are the key properties of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate?
(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 320.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 89115496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).