2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium

C22H26F4O3S2 — CID 87903062

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium
SMILESCc1ccc([S+](C)C)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C13H15S.C9H12F4O3S/c1-10-8-9-13(14(2)3)12-7-5-4-6-11(10)12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-9H,1-3H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyXHTJOEJJDUFHSM-UHFFFAOYSA-M
MW478.57 g/mol
LogP5.58
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium (PubChem CID 87903062) has the molecular formula C22H26F4O3S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium
PubChem CID87903062
Molecular FormulaC22H26F4O3S2
Molecular Weight478.57 g/mol
Exact Mass478.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium
SMILESCc1ccc([S+](C)C)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C13H15S.C9H12F4O3S/c1-10-8-9-13(14(2)3)12-7-5-4-6-11(10)12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-9H,1-3H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyXHTJOEJJDUFHSM-UHFFFAOYSA-M
XLogP5.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium (CID 87903062) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium is Cc1ccc([S+](C)C)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium?
The InChIKey is XHTJOEJJDUFHSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15S.C9H12F4O3S/c1-10-8-9-13(14(2)3)12-7-5-4-6-11(10)12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-9H,1-3H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium has a molecular weight of 478.57 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium is sourced from PubChem (CID 87903062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).