2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid

C81H113F4NO23S4 — CID 159709238

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C13H18F2O5S/c1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;25-23(30-13-11-18-7-3-1-4-8-18)20-15-21(17-22(16-20)32(27,28)29)24(26)31-14-12-19-9-5-2-6-10-19;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);11-12H,1-10H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19)
InChIKeyMYPQQBWJAQCVKB-UHFFFAOYSA-N
MW1673.04 g/mol
LogP16.05
Rot. Bonds22

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 159709238) has the molecular formula C81H113F4NO23S4 and a molecular weight of 1673.04 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID159709238
Molecular FormulaC81H113F4NO23S4
Molecular Weight1673.04 g/mol
Exact Mass1671.65
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C13H18F2O5S/c1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;25-23(30-13-11-18-7-3-1-4-8-18)20-15-21(17-22(16-20)32(27,28)29)24(26)31-14-12-19-9-5-2-6-10-19;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);11-12H,1-10H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19)
InChIKeyMYPQQBWJAQCVKB-UHFFFAOYSA-N
XLogP16.05
TPSA369.29 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.04
LogP ≤ 516.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Related Compounds

4-(1-Adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 157266198
3,5-Bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid
CID 158385787
3,5-Bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 158428857
4-(1-Adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
CID 158575103
3,5-Bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 159262693
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid
CID 159497786
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid
CID 159558164
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid
CID 159644748
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
CID 159708229
4-(1-Adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid
CID 159811502
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 159846105
4-(1-Adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid
CID 160012583

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid (CID 159709238) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid is CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is MYPQQBWJAQCVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C13H18F2O5S/c1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;25-23(30-13-11-18-7-3-1-4-8-18)20-15-21(17-22(16-20)32(27,28)29)24(26)31-14-12-19-9-5-2-6-10-19;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);11-12H,1-10H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19).
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 1673.04 g/mol, XLogP of 16.05, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 159709238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).