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

C102H141F4NO29S5 — CID 159811502

About 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

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 (PubChem CID 159811502) has the molecular formula C102H141F4NO29S5 and a molecular weight of 2081.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159811502
• Molecular Formula: C102H141F4NO29S5
• Molecular Weight: 2081.56 g/mol
• Exact Mass: 2079.81
• IUPAC Name: 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
• SMILES: CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/C30H38O7S.C24H34O7S.C20H26O7S.C14H23F2NO4S.C14H20F2O4S/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;21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);11-13,16-17H,1-10H2,(H,23,24,25);11-12H,1-10H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20)
• InChIKey: NLBUTFHMTFQNDQ-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 467.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.56
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.

What is the InChIKey of 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?

The InChIKey is NLBUTFHMTFQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C24H34O7S.C20H26O7S.C14H23F2NO4S.C14H20F2O4S/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;21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);11-13,16-17H,1-10H2,(H,23,24,25);11-12H,1-10H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20).

What are the key properties of 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?

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 has a molecular weight of 2081.56 g/mol, XLogP of 20.77, 28 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159811502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).