2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium

C27H36F2O4S2 — CID 87403270

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2
InChIInChI=1S/C18H23OS.C9H14F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;6-8H,1-5H2,(H,12,13,14)/q+1;/p-1
InChIKeyHHRORUNIIZDAEV-UHFFFAOYSA-M
MW526.71 g/mol
LogP6.74
Rot. Bonds8

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium

2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium (PubChem CID 87403270) has the molecular formula C27H36F2O4S2 and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
PubChem CID87403270
Molecular FormulaC27H36F2O4S2
Molecular Weight526.71 g/mol
Exact Mass526.20
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2
InChIInChI=1S/C18H23OS.C9H14F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;6-8H,1-5H2,(H,12,13,14)/q+1;/p-1
InChIKeyHHRORUNIIZDAEV-UHFFFAOYSA-M
XLogP6.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium (CID 87403270) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
The InChIKey is HHRORUNIIZDAEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C9H14F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;6-8H,1-5H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium has a molecular weight of 526.71 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 87403270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).