2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

C149H174F8O25S6 — CID 158710388

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESC[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/3C31H33O2S.C28H39F3O8S.C15H21F3O6S.C13H18F2O5S/c3*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)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/h3*3-14,23-25H,15-20H2,1-2H3;15-16,18-20,22,25H,4-14H2,1-3H3,(H,36,37,38);9-11,20H,1-8H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-3/t;;;15-,16?,18-,19?,20?,22?,25?,26+,27-;;/m...1../s1
InChIKeyIIQHBPCSNDUHOC-RPDJZNIFSA-K
MW2709.39 g/mol
LogP30.57
Rot. Bonds34

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (PubChem CID 158710388) has the molecular formula C149H174F8O25S6 and a molecular weight of 2709.39 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
PubChem CID158710388
Molecular FormulaC149H174F8O25S6
Molecular Weight2709.39 g/mol
Exact Mass2707.05
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESC[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/3C31H33O2S.C28H39F3O8S.C15H21F3O6S.C13H18F2O5S/c3*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)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/h3*3-14,23-25H,15-20H2,1-2H3;15-16,18-20,22,25H,4-14H2,1-3H3,(H,36,37,38);9-11,20H,1-8H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-3/t;;;15-,16?,18-,19?,20?,22?,25?,26+,27-;;/m...1../s1
InChIKeyIIQHBPCSNDUHOC-RPDJZNIFSA-K
XLogP30.57
TPSA400.84 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002709.39
LogP ≤ 530.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
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
[4-[5-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,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]pentanoate
CID 140636022
[4-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,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]pentanoate
CID 140636025
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,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]pentanoate
CID 154615084
Bis(2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid;hydrobromide
CID 157080047
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,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]pentanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium
CID 157246456
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,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]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157364320
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 157496353

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (CID 158710388) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is C[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The InChIKey is IIQHBPCSNDUHOC-RPDJZNIFSA-K. The full InChI is InChI=1S/3C31H33O2S.C28H39F3O8S.C15H21F3O6S.C13H18F2O5S/c3*1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)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/h3*3-14,23-25H,15-20H2,1-2H3;15-16,18-20,22,25H,4-14H2,1-3H3,(H,36,37,38);9-11,20H,1-8H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-3/t;;;15-,16?,18-,19?,20?,22?,25?,26+,27-;;/m...1../s1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate has a molecular weight of 2709.39 g/mol, XLogP of 30.57, 34 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tris([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-[(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-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 158710388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).