4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate

C136H173O25S5-5 — CID 157162703

IUPAC4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.CC(C)c1cc(C(C)C)c(C(=O)Oc2c(C3CCCCC3)cc(S(=O)(=O)[O-])cc2C2CCCCC2)c(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H48O5S.C31H40O5S.C27H34O5S.C23H30O5S.C21H26O5S/c1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)34(35)39-33-30(24-13-9-7-10-14-24)19-27(40(36,37)38)20-31(33)25-15-11-8-12-16-25;32-31(36-26-16-18-27(19-17-26)37(33,34)35)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19;1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27;1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h17-25H,7-16H2,1-6H3,(H,36,37,38);16-24H,1-15H2,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27);7-13H,1-6H3,(H,23,24,25)/p-5
InChIKeyAMOBXVZEQCGNGQ-UHFFFAOYSA-I
MW2368.19 g/mol
LogP33.68
Rot. Bonds29

About 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate

4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate (PubChem CID 157162703) has the molecular formula C136H173O25S5-5 and a molecular weight of 2368.19 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
PubChem CID157162703
Molecular FormulaC136H173O25S5-5
Molecular Weight2368.19 g/mol
Exact Mass2366.09
IUPAC Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.CC(C)c1cc(C(C)C)c(C(=O)Oc2c(C3CCCCC3)cc(S(=O)(=O)[O-])cc2C2CCCCC2)c(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H48O5S.C31H40O5S.C27H34O5S.C23H30O5S.C21H26O5S/c1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)34(35)39-33-30(24-13-9-7-10-14-24)19-27(40(36,37)38)20-31(33)25-15-11-8-12-16-25;32-31(36-26-16-18-27(19-17-26)37(33,34)35)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19;1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27;1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h17-25H,7-16H2,1-6H3,(H,36,37,38);16-24H,1-15H2,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27);7-13H,1-6H3,(H,23,24,25)/p-5
InChIKeyAMOBXVZEQCGNGQ-UHFFFAOYSA-I
XLogP33.68
TPSA417.50 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002368.19
LogP ≤ 533.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[4-[(3,6-Disulfo-1-naphthyl)oxycarbonyl]phenyl]benzoyl]oxynaphthalene-2,7-disulfonic acid
CID 455629
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;bis(2,4,6-tricyclohexylbenzenesulfonate);triphenylsulfanium
CID 157983872
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
4-[[4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177111532
4-[6-[(2-Ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 177111687
4-[6-[(2-Ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 177111688
dimethyl 5-{[(7,7-dimethyl-7H-dibenzo[c,h]xanthen-5-yl)sulfonyl]oxy}benzene-1,3-dicarboxylate
CID 91746015
2-methyl-5-[4-[[1,1,1',1'-tetramethyl-5'-[4-(4-methyl-3-sulfobenzoyl)phenoxy]-3,3'-spirobi[2H-indene]-5-yl]oxy]benzoyl]benzenesulfonic acid
CID 88916018
[4-(Triphenyl-lambda4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzoate
CID 118976669
4-(4-Tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonic acid
CID 121244378
5-Methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 121244379
4-(4-Cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 121244380

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate (CID 157162703) is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate is CC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.CC(C)c1cc(C(C)C)c(C(=O)Oc2c(C3CCCCC3)cc(S(=O)(=O)[O-])cc2C2CCCCC2)c(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The InChIKey is AMOBXVZEQCGNGQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C34H48O5S.C31H40O5S.C27H34O5S.C23H30O5S.C21H26O5S/c1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)34(35)39-33-30(24-13-9-7-10-14-24)19-27(40(36,37)38)20-31(33)25-15-11-8-12-16-25;32-31(36-26-16-18-27(19-17-26)37(33,34)35)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19;1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27;1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h17-25H,7-16H2,1-6H3,(H,36,37,38);16-24H,1-15H2,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27);7-13H,1-6H3,(H,23,24,25)/p-5.
What are the key properties of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate has a molecular weight of 2368.19 g/mol, XLogP of 33.68, 29 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 157162703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).