[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate

C43H40F20O8S4 — CID 139973418

IUPAC[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)c2ccccc12.O=C(CS1(OS(=O)(=O)C(F)(F)F)CCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C26H23F17O4S2.C17H17F3O4S2/c1-2-3-12-46-17-10-11-18(16-9-5-4-8-15(16)17)48(13-6-7-14-48)47-49(44,45)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41;18-17(19,20)26(22,23)24-25(9-3-4-10-25)12-16(21)15-8-7-13-5-1-2-6-14(13)11-15/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-2,5-8,11H,3-4,9-10,12H2
InChIKeyUAYXVBLPWBBDFP-UHFFFAOYSA-N
MW1193.01 g/mol
LogP14.61
Rot. Bonds19

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 139973418) has the molecular formula C43H40F20O8S4 and a molecular weight of 1193.01 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
PubChem CID139973418
Molecular FormulaC43H40F20O8S4
Molecular Weight1193.01 g/mol
Exact Mass1192.13
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)c2ccccc12.O=C(CS1(OS(=O)(=O)C(F)(F)F)CCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C26H23F17O4S2.C17H17F3O4S2/c1-2-3-12-46-17-10-11-18(16-9-5-4-8-15(16)17)48(13-6-7-14-48)47-49(44,45)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41;18-17(19,20)26(22,23)24-25(9-3-4-10-25)12-16(21)15-8-7-13-5-1-2-6-14(13)11-15/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-2,5-8,11H,3-4,9-10,12H2
InChIKeyUAYXVBLPWBBDFP-UHFFFAOYSA-N
XLogP14.61
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.01
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
[4-[3-[4-[8-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769571
[4-[3-[4-[4-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769580
[4-[3-[3-(3,3-Dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769591
4-(4-Ethanesulfonyl-phenoxy)-6-fluoro-3-methyl-naphthalene-2-carbaldehyde
CID 59326523
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-benzoyloxy-1,1,3,3,3-pentafluoro-propane-1-sulfonate
CID 86664297
[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-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate (CID 139973418) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC2)c2ccccc12.O=C(CS1(OS(=O)(=O)C(F)(F)F)CCCC1)c1ccc2ccccc2c1.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is UAYXVBLPWBBDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F17O4S2.C17H17F3O4S2/c1-2-3-12-46-17-10-11-18(16-9-5-4-8-15(16)17)48(13-6-7-14-48)47-49(44,45)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41;18-17(19,20)26(22,23)24-25(9-3-4-10-25)12-16(21)15-8-7-13-5-1-2-6-14(13)11-15/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 1193.01 g/mol, XLogP of 14.61, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139973418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).