2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium

C30H27ClF6O5S2 — CID 87123855

IUPAC2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium
SMILESO=C(OC1CC2CC1CC2CCl)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H13ClF6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-4-7-2-6-1-5(7)3-8(6)24-9(20)10(11(14,15)16,12(17,18)19)25(21,22)23/h1-15H;5-8H,1-4H2,(H,21,22,23)/q+1;/p-1
InChIKeySRFZUYRWASUXHB-UHFFFAOYSA-M
MW681.12 g/mol
LogP7.37
Rot. Bonds7

About 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium

2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium (PubChem CID 87123855) has the molecular formula C30H27ClF6O5S2 and a molecular weight of 681.12 g/mol. Its IUPAC name is 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium
PubChem CID87123855
Molecular FormulaC30H27ClF6O5S2
Molecular Weight681.12 g/mol
Exact Mass680.09
IUPAC Name2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium
SMILESO=C(OC1CC2CC1CC2CCl)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H13ClF6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-4-7-2-6-1-5(7)3-8(6)24-9(20)10(11(14,15)16,12(17,18)19)25(21,22)23/h1-15H;5-8H,1-4H2,(H,21,22,23)/q+1;/p-1
InChIKeySRFZUYRWASUXHB-UHFFFAOYSA-M
XLogP7.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium?
The IUPAC name of 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium (CID 87123855) is 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium is O=C(OC1CC2CC1CC2CCl)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium?
The InChIKey is SRFZUYRWASUXHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H13ClF6O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-4-7-2-6-1-5(7)3-8(6)24-9(20)10(11(14,15)16,12(17,18)19)25(21,22)23/h1-15H;5-8H,1-4H2,(H,21,22,23)/q+1;/p-1.
What are the key properties of 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium?
2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium has a molecular weight of 681.12 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87123855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).