2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate

C23H23F2O5S- — CID 140875297

IUPAC2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate
SMILESCC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C23H24F2O5S/c1-22(2,3)20-18-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)18)19(20)21(26)30-12-23(24,25)31(27,28)29/h4-11,17-20H,12H2,1-3H3,(H,27,28,29)/p-1
InChIKeyHQZPRPIHDHNXJC-UHFFFAOYSA-M
MW449.50 g/mol
LogP4.24
Rot. Bonds4

About 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate

2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate (PubChem CID 140875297) has the molecular formula C23H23F2O5S- and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate
PubChem CID140875297
Molecular FormulaC23H23F2O5S-
Molecular Weight449.50 g/mol
Exact Mass449.12
IUPAC Name2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate
SMILESCC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C23H24F2O5S/c1-22(2,3)20-18-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)18)19(20)21(26)30-12-23(24,25)31(27,28)29/h4-11,17-20H,12H2,1-3H3,(H,27,28,29)/p-1
InChIKeyHQZPRPIHDHNXJC-UHFFFAOYSA-M
XLogP4.24
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176879883
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
CID 162462028
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 176635040
4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 176879838
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
CID 164777402
1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)
CID 161337307
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594

Frequently Asked Questions

What is the IUPAC name of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate (CID 140875297) is 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate is CC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate?
The InChIKey is HQZPRPIHDHNXJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24F2O5S/c1-22(2,3)20-18-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)18)19(20)21(26)30-12-23(24,25)31(27,28)29/h4-11,17-20H,12H2,1-3H3,(H,27,28,29)/p-1.
What are the key properties of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate?
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate has a molecular weight of 449.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140875297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).