1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium

C33H38F4O6S3 — CID 87402375

IUPAC1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
SMILESCCCCC(C)S(=O)(=O)OC12CCC(CC1C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H24F4O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-10(2)26(20,21)25-13-7-6-11(9-13)8-12(13)14(16,17)15(18,19)27(22,23)24/h1-15H;10-12H,3-9H2,1-2H3,(H,22,23,24)/q+1;/p-1
InChIKeyJGYNZDPAUXCXQV-UHFFFAOYSA-M
MW702.85 g/mol
LogP8.03
Rot. Bonds12

About 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium (PubChem CID 87402375) has the molecular formula C33H38F4O6S3 and a molecular weight of 702.85 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
PubChem CID87402375
Molecular FormulaC33H38F4O6S3
Molecular Weight702.85 g/mol
Exact Mass702.18
IUPAC Name1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
SMILESCCCCC(C)S(=O)(=O)OC12CCC(CC1C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H24F4O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-10(2)26(20,21)25-13-7-6-11(9-13)8-12(13)14(16,17)15(18,19)27(22,23)24/h1-15H;10-12H,3-9H2,1-2H3,(H,22,23,24)/q+1;/p-1
InChIKeyJGYNZDPAUXCXQV-UHFFFAOYSA-M
XLogP8.03
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium (CID 87402375) is 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium is CCCCC(C)S(=O)(=O)OC12CCC(CC1C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
The InChIKey is JGYNZDPAUXCXQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H24F4O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-10(2)26(20,21)25-13-7-6-11(9-13)8-12(13)14(16,17)15(18,19)27(22,23)24/h1-15H;10-12H,3-9H2,1-2H3,(H,22,23,24)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium has a molecular weight of 702.85 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(1-hexan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87402375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).