3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate

C124H175O17S5-5 — CID 167565031

IUPAC3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C2C3CC4CC(C3)CC2C4)cc(C2C3CC4CC(C3)CC2C4)cc1C1C2CC3CC(C2)CC1C3.O=S(=O)([O-])c1c(C2CCCC2)cc(O)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCCCC2)cc(C2CCCCCCC2)cc1C1CCCCCCC1.O=S(=O)([O-])c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C36H48O3S.C30H48O3S.C24H36O3S.C18H26O4S.C16H22O4S/c37-40(38,39)36-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(36)35-28-12-22-3-23(14-28)15-29(35)13-22;31-34(32,33)30-28(25-18-12-6-2-7-13-19-25)22-27(24-16-10-4-1-5-11-17-24)23-29(30)26-20-14-8-3-9-15-21-26;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(13-7-3-1-4-8-13)11-15(23(20,21)22)12-17(18)14-9-5-2-6-10-14;17-13-9-14(11-5-1-2-6-11)16(21(18,19)20)15(10-13)12-7-3-4-8-12/h16-29,33-35H,1-15H2,(H,37,38,39);22-26H,1-21H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);11-14,19H,1-10H2,(H,20,21,22);9-12,17H,1-8H2,(H,18,19,20)/p-5
InChIKeyFDXPTPDOHZYADN-UHFFFAOYSA-I
MW2098.08 g/mol
LogP32.02
Rot. Bonds18

About 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate

3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate (PubChem CID 167565031) has the molecular formula C124H175O17S5-5 and a molecular weight of 2098.08 g/mol. Its IUPAC name is 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate.

Molecular Properties

Compound Name3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate
PubChem CID167565031
Molecular FormulaC124H175O17S5-5
Molecular Weight2098.08 g/mol
Exact Mass2096.15
IUPAC Name3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C2C3CC4CC(C3)CC2C4)cc(C2C3CC4CC(C3)CC2C4)cc1C1C2CC3CC(C2)CC1C3.O=S(=O)([O-])c1c(C2CCCC2)cc(O)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCCCC2)cc(C2CCCCCCC2)cc1C1CCCCCCC1.O=S(=O)([O-])c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C36H48O3S.C30H48O3S.C24H36O3S.C18H26O4S.C16H22O4S/c37-40(38,39)36-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(36)35-28-12-22-3-23(14-28)15-29(35)13-22;31-34(32,33)30-28(25-18-12-6-2-7-13-19-25)22-27(24-16-10-4-1-5-11-17-24)23-29(30)26-20-14-8-3-9-15-21-26;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(13-7-3-1-4-8-13)11-15(23(20,21)22)12-17(18)14-9-5-2-6-10-14;17-13-9-14(11-5-1-2-6-11)16(21(18,19)20)15(10-13)12-7-3-4-8-12/h16-29,33-35H,1-15H2,(H,37,38,39);22-26H,1-21H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);11-14,19H,1-10H2,(H,20,21,22);9-12,17H,1-8H2,(H,18,19,20)/p-5
InChIKeyFDXPTPDOHZYADN-UHFFFAOYSA-I
XLogP32.02
TPSA326.46 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002098.08
LogP ≤ 532.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate?
The IUPAC name of 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate (CID 167565031) is 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate.
What is the SMILES notation for 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate?
The canonical SMILES for 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate is O=S(=O)([O-])c1c(C2C3CC4CC(C3)CC2C4)cc(C2C3CC4CC(C3)CC2C4)cc1C1C2CC3CC(C2)CC1C3.O=S(=O)([O-])c1c(C2CCCC2)cc(O)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCCCC2)cc(C2CCCCCCC2)cc1C1CCCCCCC1.O=S(=O)([O-])c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1.
What is the InChIKey of 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate?
The InChIKey is FDXPTPDOHZYADN-UHFFFAOYSA-I. The full InChI is InChI=1S/C36H48O3S.C30H48O3S.C24H36O3S.C18H26O4S.C16H22O4S/c37-40(38,39)36-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(36)35-28-12-22-3-23(14-28)15-29(35)13-22;31-34(32,33)30-28(25-18-12-6-2-7-13-19-25)22-27(24-16-10-4-1-5-11-17-24)23-29(30)26-20-14-8-3-9-15-21-26;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(13-7-3-1-4-8-13)11-15(23(20,21)22)12-17(18)14-9-5-2-6-10-14;17-13-9-14(11-5-1-2-6-11)16(21(18,19)20)15(10-13)12-7-3-4-8-12/h16-29,33-35H,1-15H2,(H,37,38,39);22-26H,1-21H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);11-14,19H,1-10H2,(H,20,21,22);9-12,17H,1-8H2,(H,18,19,20)/p-5.
What are the key properties of 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate?
3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate has a molecular weight of 2098.08 g/mol, XLogP of 32.02, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate is sourced from PubChem (CID 167565031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).