ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate

C15H25F3O4S — CID 142088894

IUPACethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
SMILESCC.CC12CCC=C(OS(=O)(=O)C(F)(F)F)C1CCC2CCO
InChIInChI=1S/C13H19F3O4S.C2H6/c1-12-7-2-3-11(20-21(18,19)13(14,15)16)10(12)5-4-9(12)6-8-17;1-2/h3,9-10,17H,2,4-8H2,1H3;1-2H3
InChIKeyCEVCLHRSYHSTEX-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.97
Rot. Bonds4

About ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate

ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate (PubChem CID 142088894) has the molecular formula C15H25F3O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
PubChem CID142088894
Molecular FormulaC15H25F3O4S
Molecular Weight358.42 g/mol
Exact Mass358.14
IUPAC Nameethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
SMILESCC.CC12CCC=C(OS(=O)(=O)C(F)(F)F)C1CCC2CCO
InChIInChI=1S/C13H19F3O4S.C2H6/c1-12-7-2-3-11(20-21(18,19)13(14,15)16)10(12)5-4-9(12)6-8-17;1-2/h3,9-10,17H,2,4-8H2,1H3;1-2H3
InChIKeyCEVCLHRSYHSTEX-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472497
[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 59054934
2-[(1R)-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethanol
CID 142088873
[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472765
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
CID 86611523
(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 58779672
(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 59730600
[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 11021064
(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane
CID 161414178
[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate
CID 165403707
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395

Frequently Asked Questions

What is the IUPAC name of ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The IUPAC name of ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate (CID 142088894) is ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The canonical SMILES for ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate is CC.CC12CCC=C(OS(=O)(=O)C(F)(F)F)C1CCC2CCO.
What is the InChIKey of ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The InChIKey is CEVCLHRSYHSTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4S.C2H6/c1-12-7-2-3-11(20-21(18,19)13(14,15)16)10(12)5-4-9(12)6-8-17;1-2/h3,9-10,17H,2,4-8H2,1H3;1-2H3.
What are the key properties of ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate has a molecular weight of 358.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142088894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).