bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)

C64H84F4O8S4 — CID 157442207

IUPACbis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/2C18H23OS.2C14H20F2O3S/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-13H,1-6H2,(H,17,18,19)/q2*+1;;/p-2
InChIKeyBRUMUJVZFWQQNL-UHFFFAOYSA-L
MW1185.63 g/mol
LogP15.24
Rot. Bonds16

About bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)

bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate) (PubChem CID 157442207) has the molecular formula C64H84F4O8S4 and a molecular weight of 1185.63 g/mol. Its IUPAC name is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate).

Molecular Properties

Compound Namebis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)
PubChem CID157442207
Molecular FormulaC64H84F4O8S4
Molecular Weight1185.63 g/mol
Exact Mass1184.50
IUPAC Namebis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/2C18H23OS.2C14H20F2O3S/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-13H,1-6H2,(H,17,18,19)/q2*+1;;/p-2
InChIKeyBRUMUJVZFWQQNL-UHFFFAOYSA-L
XLogP15.24
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.63
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 21863697
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium
CID 21863735
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 57482970
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736
2-(2-Bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87403270
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
CID 87403271
[1-(4-Methoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87903007
[1-(4-Ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87903014
1-[4-(2-Bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 88090746
[1-[4-(2-Bicyclo[2.2.1]heptanylmethoxy)naphthalen-1-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139935554
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 139975271

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)?
The IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate) (CID 157442207) is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate).
What is the SMILES notation for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)?
The canonical SMILES for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate) is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)?
The InChIKey is BRUMUJVZFWQQNL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H23OS.2C14H20F2O3S/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-13H,1-6H2,(H,17,18,19)/q2*+1;;/p-2.
What are the key properties of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate)?
bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate) has a molecular weight of 1185.63 g/mol, XLogP of 15.24, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate) is sourced from PubChem (CID 157442207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).