3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)

C89H94F6O16S6 — CID 157365262

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)
SMILESCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C14H20F2O6S.C14H20F2O5S.C7H12F2O5S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,8-23(19,20)21)7-22-11(17)12-2-9-1-10(3-12)5-13(18,4-9)6-12;15-14(16,8-22(18,19)20)7-21-12(17)13-4-9-1-10(5-13)3-11(2-9)6-13;1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h3*1-15H;9-10,18H,1-8H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);2-5H2,1H3,(H,11,12,13)/q3*+1;;;/p-3
InChIKeyBJCILSCEHUJKKW-UHFFFAOYSA-K
MW1726.10 g/mol
LogP18.17
Rot. Bonds25

About 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium) (PubChem CID 157365262) has the molecular formula C89H94F6O16S6 and a molecular weight of 1726.10 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)
PubChem CID157365262
Molecular FormulaC89H94F6O16S6
Molecular Weight1726.10 g/mol
Exact Mass1724.48
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)
SMILESCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C14H20F2O6S.C14H20F2O5S.C7H12F2O5S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,8-23(19,20)21)7-22-11(17)12-2-9-1-10(3-12)5-13(18,4-9)6-12;15-14(16,8-22(18,19)20)7-21-12(17)13-4-9-1-10(5-13)3-11(2-9)6-13;1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h3*1-15H;9-10,18H,1-8H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);2-5H2,1H3,(H,11,12,13)/q3*+1;;;/p-3
InChIKeyBJCILSCEHUJKKW-UHFFFAOYSA-K
XLogP18.17
TPSA270.73 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.10
LogP ≤ 518.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium) (CID 157365262) is 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium).
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium) is CCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)?
The InChIKey is BJCILSCEHUJKKW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.C14H20F2O6S.C14H20F2O5S.C7H12F2O5S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,8-23(19,20)21)7-22-11(17)12-2-9-1-10(3-12)5-13(18,4-9)6-12;15-14(16,8-22(18,19)20)7-21-12(17)13-4-9-1-10(5-13)3-11(2-9)6-13;1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h3*1-15H;9-10,18H,1-8H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);2-5H2,1H3,(H,11,12,13)/q3*+1;;;/p-3.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium)?
3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 1726.10 g/mol, XLogP of 18.17, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoropropane-1-sulfonate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-pentanoyloxyethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 157365262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).