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

C180H210F30O38S12 — CID 159327418

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)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+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.2C17H21O2S.2C16H16F3OS.4C14H17F5O5S.C14H14OS.2C13H18F2O5S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(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;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(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/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*2-3,6-9H,4-5,10-13H2,1H3;2*1-2,5-8H,3-4,9-11H2;4*7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q5*+1;;;;;;;/p-5
InChIKeyLENRCYPNUIPZLA-UHFFFAOYSA-I
MW3936.37 g/mol
LogP39.51
Rot. Bonds46

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

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) (PubChem CID 159327418) has the molecular formula C180H210F30O38S12 and a molecular weight of 3936.37 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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
PubChem CID159327418
Molecular FormulaC180H210F30O38S12
Molecular Weight3936.37 g/mol
Exact Mass3933.07
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)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+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.2C17H21O2S.2C16H16F3OS.4C14H17F5O5S.C14H14OS.2C13H18F2O5S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(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;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(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/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*2-3,6-9H,4-5,10-13H2,1H3;2*1-2,5-8H,3-4,9-11H2;4*7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q5*+1;;;;;;;/p-5
InChIKeyLENRCYPNUIPZLA-UHFFFAOYSA-I
XLogP39.51
TPSA585.84 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds46
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003936.37
LogP ≤ 539.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Hydroxynaphthyl-1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662326
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
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
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851

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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) (CID 159327418) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)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+]2CCCC2)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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?
The InChIKey is LENRCYPNUIPZLA-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H23OS.2C17H21O2S.2C16H16F3OS.4C14H17F5O5S.C14H14OS.2C13H18F2O5S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(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;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(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/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*2-3,6-9H,4-5,10-13H2,1H3;2*1-2,5-8H,3-4,9-11H2;4*7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q5*+1;;;;;;;/p-5.
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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) has a molecular weight of 3936.37 g/mol, XLogP of 39.51, 46 rotatable bonds, 1 hydrogen bond donors, and 38 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);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) is sourced from PubChem (CID 159327418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).