2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid

C110H148F10O27S8 — CID 159758450

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26F4O3S2.2C17H22O4S.C16H20O3S.C15H20F2O4S.C14H20F2O4S.C13H18F2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-12H2,1H3,(H,23,24,25);2*1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19)
InChIKeyNEOKFLVFTDNBKG-UHFFFAOYSA-N
MW2348.88 g/mol
LogP25.75
Rot. Bonds38

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 159758450) has the molecular formula C110H148F10O27S8 and a molecular weight of 2348.88 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID159758450
Molecular FormulaC110H148F10O27S8
Molecular Weight2348.88 g/mol
Exact Mass2346.78
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26F4O3S2.2C17H22O4S.C16H20O3S.C15H20F2O4S.C14H20F2O4S.C13H18F2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-12H2,1H3,(H,23,24,25);2*1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19)
InChIKeyNEOKFLVFTDNBKG-UHFFFAOYSA-N
XLogP25.75
TPSA459.49 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002348.88
LogP ≤ 525.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid with MolForge

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Related Compounds

[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185860
Tetrakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 157117504
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157167081
(4-Tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
CID 157181001
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157203090
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157318279
1-(3,3-Difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
CID 157382617
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
CID 157433688
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;tris(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 157654482
4-[(4-Butan-2-ylphenyl)methoxy]benzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157657721
Bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);dimethyl(phenyl)sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157663926
2-(Adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tetrakis(triphenylsulfanium)
CID 157719500

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 159758450) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid is CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is NEOKFLVFTDNBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O3S2.2C17H22O4S.C16H20O3S.C15H20F2O4S.C14H20F2O4S.C13H18F2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-12H2,1H3,(H,23,24,25);2*1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 2348.88 g/mol, XLogP of 25.75, 38 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 159758450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).