bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

C183H219F27O39S12 — CID 162062658

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
SMILESCCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C19H25OS.2C18H23O2S.C17H18F3OS.C15H16OS.4C14H17F5O5S.C14H14O2S.2C13H18F2O5S/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;4*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h5-6,9-12H,2-4,7-8,13-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;4-9H,2-3,10-14H2,1H3;2-3,6-9H,1,4-5,10-12H2;2-3,6-9H,1,4-5,10-11H2;4*7-10H,1-6H2,(H,21,22,23);1-6H,7-10H2;2*8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;;;;;/p-4
InChIKeyZAAVZYCSPLGQNI-UHFFFAOYSA-J
MW3940.48 g/mol
LogP39.46
Rot. Bonds44

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (PubChem CID 162062658) has the molecular formula C183H219F27O39S12 and a molecular weight of 3940.48 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
PubChem CID162062658
Molecular FormulaC183H219F27O39S12
Molecular Weight3940.48 g/mol
Exact Mass3937.14
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
SMILESCCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C19H25OS.2C18H23O2S.C17H18F3OS.C15H16OS.4C14H17F5O5S.C14H14O2S.2C13H18F2O5S/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;4*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h5-6,9-12H,2-4,7-8,13-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;4-9H,2-3,10-14H2,1H3;2-3,6-9H,1,4-5,10-12H2;2-3,6-9H,1,4-5,10-11H2;4*7-10H,1-6H2,(H,21,22,23);1-6H,7-10H2;2*8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;;;;;/p-4
InChIKeyZAAVZYCSPLGQNI-UHFFFAOYSA-J
XLogP39.46
TPSA606.07 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds44
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003940.48
LogP ≤ 539.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Analyze bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (CID 162062658) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
The InChIKey is ZAAVZYCSPLGQNI-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H25OS.2C18H23O2S.C17H18F3OS.C15H16OS.4C14H17F5O5S.C14H14O2S.2C13H18F2O5S/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;4*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h5-6,9-12H,2-4,7-8,13-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;4-9H,2-3,10-14H2,1H3;2-3,6-9H,1,4-5,10-12H2;2-3,6-9H,1,4-5,10-11H2;4*7-10H,1-6H2,(H,21,22,23);1-6H,7-10H2;2*8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;;;;;/p-4.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium has a molecular weight of 3940.48 g/mol, XLogP of 39.46, 44 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 162062658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).