3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C22H17F6O5S- — CID 176634931

IUPAC3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC1(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C22H18F6O5S/c1-19(18(29)33-20(21(23,24)25,22(26,27)28)11-34(30,31)32)10-16-12-6-2-4-8-14(12)17(19)15-9-5-3-7-13(15)16/h2-9,16-17H,10-11H2,1H3,(H,30,31,32)/p-1
InChIKeySDBOJMTYCUAIPJ-UHFFFAOYSA-M
MW507.43 g/mol
LogP4.63
Rot. Bonds4

About 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 176634931) has the molecular formula C22H17F6O5S- and a molecular weight of 507.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID176634931
Molecular FormulaC22H17F6O5S-
Molecular Weight507.43 g/mol
Exact Mass507.07
IUPAC Name3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC1(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C22H18F6O5S/c1-19(18(29)33-20(21(23,24)25,22(26,27)28)11-34(30,31)32)10-16-12-6-2-4-8-14(12)17(19)15-9-5-3-7-13(15)16/h2-9,16-17H,10-11H2,1H3,(H,30,31,32)/p-1
InChIKeySDBOJMTYCUAIPJ-UHFFFAOYSA-M
XLogP4.63
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 176634931) is 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is CC1(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is SDBOJMTYCUAIPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18F6O5S/c1-19(18(29)33-20(21(23,24)25,22(26,27)28)11-34(30,31)32)10-16-12-6-2-4-8-14(12)17(19)15-9-5-3-7-13(15)16/h2-9,16-17H,10-11H2,1H3,(H,30,31,32)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 507.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 176634931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).