3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid

C94H143F4NO30S6 — CID 160625889

IUPAC3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid
SMILESC.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.CCCCCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C13H16F2O6S.C8H18O3S.C4H10O3S.CH4/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(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-8(5,6)7;/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);7-9H,1-6H2,(H,18,19,20);2-8H2,1H3,(H,9,10,11);2-4H2,1H3,(H,5,6,7);1H4
InChIKeyRHHGNNPTDBWOKE-UHFFFAOYSA-N
MW2035.55 g/mol
LogP18.78
Rot. Bonds32

About 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid

3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid (PubChem CID 160625889) has the molecular formula C94H143F4NO30S6 and a molecular weight of 2035.55 g/mol. Its IUPAC name is 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid.

Molecular Properties

Compound Name3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid
PubChem CID160625889
Molecular FormulaC94H143F4NO30S6
Molecular Weight2035.55 g/mol
Exact Mass2033.80
IUPAC Name3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid
SMILESC.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.CCCCCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C13H16F2O6S.C8H18O3S.C4H10O3S.CH4/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(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-8(5,6)7;/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);7-9H,1-6H2,(H,18,19,20);2-8H2,1H3,(H,9,10,11);2-4H2,1H3,(H,5,6,7);1H4
InChIKeyRHHGNNPTDBWOKE-UHFFFAOYSA-N
XLogP18.78
TPSA495.10 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.55
LogP ≤ 518.78
H-Bond Donors ≤ 56
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid?
The IUPAC name of 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid (CID 160625889) is 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid.
What is the SMILES notation for 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid?
The canonical SMILES for 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid is C.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.CCCCCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid?
The InChIKey is RHHGNNPTDBWOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C13H16F2O6S.C8H18O3S.C4H10O3S.CH4/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(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-8(5,6)7;/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);7-9H,1-6H2,(H,18,19,20);2-8H2,1H3,(H,9,10,11);2-4H2,1H3,(H,5,6,7);1H4.
What are the key properties of 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid?
3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid has a molecular weight of 2035.55 g/mol, XLogP of 18.78, 32 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;butane-1-sulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;methane;octane-1-sulfonic acid is sourced from PubChem (CID 160625889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).