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

C32H42F2O4S2 — CID 159636963

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H23OS.C14H20F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-13H,1-6H2,(H,17,18,19)/q+1;/p-1
InChIKeyMPWDUPVIMTXFTO-UHFFFAOYSA-M
MW592.81 g/mol
LogP7.62
Rot. Bonds8

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

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 159636963) has the molecular formula C32H42F2O4S2 and a molecular weight of 592.81 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID159636963
Molecular FormulaC32H42F2O4S2
Molecular Weight592.81 g/mol
Exact Mass592.25
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H23OS.C14H20F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-13H,1-6H2,(H,17,18,19)/q+1;/p-1
InChIKeyMPWDUPVIMTXFTO-UHFFFAOYSA-M
XLogP7.62
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 57.62
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': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
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
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954515
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954566
1-(4-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21954601
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023871
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023891

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 159636963) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is MPWDUPVIMTXFTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C14H20F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-13H,1-6H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 592.81 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 159636963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).