6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid

C15H23F3O4S2 — CID 173027760

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid
SMILESCC1(S)CCCC(C2CC3CCC2C3)C1=O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H22OS.CHF3O3S/c1-14(16)6-2-3-11(13(14)15)12-8-9-4-5-10(12)7-9;2-1(3,4)8(5,6)7/h9-12,16H,2-8H2,1H3;(H,5,6,7)
InChIKeyGUBYZMWJXQHWIA-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.87
Rot. Bonds1

About 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid

6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid (PubChem CID 173027760) has the molecular formula C15H23F3O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid
PubChem CID173027760
Molecular FormulaC15H23F3O4S2
Molecular Weight388.47 g/mol
Exact Mass388.10
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid
SMILESCC1(S)CCCC(C2CC3CCC2C3)C1=O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H22OS.CHF3O3S/c1-14(16)6-2-3-11(13(14)15)12-8-9-4-5-10(12)7-9;2-1(3,4)8(5,6)7/h9-12,16H,2-8H2,1H3;(H,5,6,7)
InChIKeyGUBYZMWJXQHWIA-UHFFFAOYSA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one
CID 87189391
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162622927
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
CID 130494383
2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061581
[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate
CID 159476468
1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
CID 89439705
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid (CID 173027760) is 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid is CC1(S)CCCC(C2CC3CCC2C3)C1=O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid?
The InChIKey is GUBYZMWJXQHWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS.CHF3O3S/c1-14(16)6-2-3-11(13(14)15)12-8-9-4-5-10(12)7-9;2-1(3,4)8(5,6)7/h9-12,16H,2-8H2,1H3;(H,5,6,7).
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid?
6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid has a molecular weight of 388.47 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 173027760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).