bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol

C116H140F14O24S8 — CID 160942536

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
SMILESCCCCOc1ccc([S+]2CCCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.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
InChIInChI=1S/C19H25OS.C16H17OS.C15H16OS.2C14H17F5O5S.2C13H18F2O5S.C12H15OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;2*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;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;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h5-6,9-12H,2-4,7-8,13-15H2,1H3;1-2,5-8,11H,3-4,9-10,12H2;2-3,6-9H,1,4-5,10-11H2;2*7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q2*+1;;;;;;+1/p-3
InChIKeySURNWVTYJKCPME-UHFFFAOYSA-K
MW2440.88 g/mol
LogP24.00
Rot. Bonds28

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol (PubChem CID 160942536) has the molecular formula C116H140F14O24S8 and a molecular weight of 2440.88 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
PubChem CID160942536
Molecular FormulaC116H140F14O24S8
Molecular Weight2440.88 g/mol
Exact Mass2438.73
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
SMILESCCCCOc1ccc([S+]2CCCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.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
InChIInChI=1S/C19H25OS.C16H17OS.C15H16OS.2C14H17F5O5S.2C13H18F2O5S.C12H15OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;2*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;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;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h5-6,9-12H,2-4,7-8,13-15H2,1H3;1-2,5-8,11H,3-4,9-10,12H2;2-3,6-9H,1,4-5,10-11H2;2*7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q2*+1;;;;;;+1/p-3
InChIKeySURNWVTYJKCPME-UHFFFAOYSA-K
XLogP24.00
TPSA397.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.88
LogP ≤ 524.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol with MolForge

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Related Compounds

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-(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
[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
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol (CID 160942536) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol is CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.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.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
The InChIKey is SURNWVTYJKCPME-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H25OS.C16H17OS.C15H16OS.2C14H17F5O5S.2C13H18F2O5S.C12H15OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;2*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;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;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h5-6,9-12H,2-4,7-8,13-15H2,1H3;1-2,5-8,11H,3-4,9-10,12H2;2-3,6-9H,1,4-5,10-11H2;2*7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q2*+1;;;;;;+1/p-3.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol has a molecular weight of 2440.88 g/mol, XLogP of 24.00, 28 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol is sourced from PubChem (CID 160942536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).