2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate

C153H215O28S8-5 — CID 158478645

IUPAC2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C(C)C)c1.CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C37H52O5S.C36H52O6S2.2C27H40O6S2.C26H36O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-15(2)20-11-24(18(7)8)27(25(12-20)19(9)10)35(31,32)33-26-22(16(3)4)13-21(34(28,29)30)14-23(26)17(5)6;1-15(2)20-11-22(16(3)4)27(23(12-20)17(5)6)35(31,32)33-21-13-24(18(7)8)26(34(28,29)30)25(14-21)19(9)10;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);2*11-19H,1-10H3,(H,28,29,30);10-17H,1-9H3,(H,28,29,30)/p-5
InChIKeyHHGDIBMZFGCIJC-UHFFFAOYSA-I
MW2758.91 g/mol
LogP40.51
Rot. Bonds42

About 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate

2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 158478645) has the molecular formula C153H215O28S8-5 and a molecular weight of 2758.91 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID158478645
Molecular FormulaC153H215O28S8-5
Molecular Weight2758.91 g/mol
Exact Mass2756.32
IUPAC Name2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C(C)C)c1.CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C37H52O5S.C36H52O6S2.2C27H40O6S2.C26H36O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-15(2)20-11-24(18(7)8)27(25(12-20)19(9)10)35(31,32)33-26-22(16(3)4)13-21(34(28,29)30)14-23(26)17(5)6;1-15(2)20-11-22(16(3)4)27(23(12-20)17(5)6)35(31,32)33-21-13-24(18(7)8)26(34(28,29)30)25(14-21)19(9)10;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);2*11-19H,1-10H3,(H,28,29,30);10-17H,1-9H3,(H,28,29,30)/p-5
InChIKeyHHGDIBMZFGCIJC-UHFFFAOYSA-I
XLogP40.51
TPSA468.71 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002758.91
LogP ≤ 540.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (CID 158478645) is 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C(C)C)c1.CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is HHGDIBMZFGCIJC-UHFFFAOYSA-I. The full InChI is InChI=1S/C37H52O5S.C36H52O6S2.2C27H40O6S2.C26H36O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-15(2)20-11-24(18(7)8)27(25(12-20)19(9)10)35(31,32)33-26-22(16(3)4)13-21(34(28,29)30)14-23(26)17(5)6;1-15(2)20-11-22(16(3)4)27(23(12-20)17(5)6)35(31,32)33-21-13-24(18(7)8)26(34(28,29)30)25(14-21)19(9)10;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);2*11-19H,1-10H3,(H,28,29,30);10-17H,1-9H3,(H,28,29,30)/p-5.
What are the key properties of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 2758.91 g/mol, XLogP of 40.51, 42 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 158478645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).