2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid

C63H86O10S2 — CID 126723651

IUPAC2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)CC2CCCC(c3cc(C4CCCCC4)cc(C4CCCCC4)c3C(=O)Oc3cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c3)C2)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C63H86O10S2/c1-36(2)47-29-50(37(3)4)59(51(30-47)38(5)6)63(65)73-57-35-54(58(27-42(57)12)74(66,67)68)41(11)26-43-20-19-25-46(28-43)56-32-48(44-21-15-13-16-22-44)31-55(45-23-17-14-18-24-45)60(56)62(64)72-49-33-52(39(7)8)61(75(69,70)71)53(34-49)40(9)10/h27,29-41,43-46H,13-26,28H2,1-12H3,(H,66,67,68)(H,69,70,71)
InChIKeyJQTVNGCGSPOHQH-UHFFFAOYSA-N
MW1067.50 g/mol
LogP17.11
Rot. Bonds17

About 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid

2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid (PubChem CID 126723651) has the molecular formula C63H86O10S2 and a molecular weight of 1067.50 g/mol. Its IUPAC name is 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
PubChem CID126723651
Molecular FormulaC63H86O10S2
Molecular Weight1067.50 g/mol
Exact Mass1066.57
IUPAC Name2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)CC2CCCC(c3cc(C4CCCCC4)cc(C4CCCCC4)c3C(=O)Oc3cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c3)C2)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C63H86O10S2/c1-36(2)47-29-50(37(3)4)59(51(30-47)38(5)6)63(65)73-57-35-54(58(27-42(57)12)74(66,67)68)41(11)26-43-20-19-25-46(28-43)56-32-48(44-21-15-13-16-22-44)31-55(45-23-17-14-18-24-45)60(56)62(64)72-49-33-52(39(7)8)61(75(69,70)71)53(34-49)40(9)10/h27,29-41,43-46H,13-26,28H2,1-12H3,(H,66,67,68)(H,69,70,71)
InChIKeyJQTVNGCGSPOHQH-UHFFFAOYSA-N
XLogP17.11
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.50
LogP ≤ 517.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid (CID 126723651) is 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)CC2CCCC(c3cc(C4CCCCC4)cc(C4CCCCC4)c3C(=O)Oc3cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c3)C2)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is JQTVNGCGSPOHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H86O10S2/c1-36(2)47-29-50(37(3)4)59(51(30-47)38(5)6)63(65)73-57-35-54(58(27-42(57)12)74(66,67)68)41(11)26-43-20-19-25-46(28-43)56-32-48(44-21-15-13-16-22-44)31-55(45-23-17-14-18-24-45)60(56)62(64)72-49-33-52(39(7)8)61(75(69,70)71)53(34-49)40(9)10/h27,29-41,43-46H,13-26,28H2,1-12H3,(H,66,67,68)(H,69,70,71).
What are the key properties of 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 1067.50 g/mol, XLogP of 17.11, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[3,5-dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 126723651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).