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

C82H117F2NO21S4 — CID 158385787

About 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

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 (PubChem CID 158385787) has the molecular formula C82H117F2NO21S4 and a molecular weight of 1619.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158385787
• Molecular Formula: C82H117F2NO21S4
• Molecular Weight: 1619.09 g/mol
• Exact Mass: 1617.70
• IUPAC Name: 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
• SMILES: CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.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(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C14H22O3S/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;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17/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,1-6H3,(H,15,16,17)
• InChIKey: GWIWDDKFRWQLKM-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 342.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.09
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.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(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.

What is the InChIKey of 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?

The InChIKey is GWIWDDKFRWQLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C24H34O7S.C14H23F2NO4S.C14H22O3S/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;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17/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,1-6H3,(H,15,16,17).

What are the key properties of 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?

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 has a molecular weight of 1619.09 g/mol, XLogP of 17.35, 19 rotatable bonds, 4 hydrogen bond donors, and 17 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;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 158385787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).