2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid

C60H82O10S2 — CID 129106058

IUPAC2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]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)CC2CCC(c3cc(S(=O)(=O)O)cc(C4CCCCC4)c3OC(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C60H82O10S2/c1-33(2)44-26-47(35(5)6)56(48(27-44)36(7)8)59(61)69-54-32-51(55(25-40(54)14)72(66,67)68)39(13)24-41-20-22-43(23-21-41)53-31-46(71(63,64)65)30-52(42-18-16-15-17-19-42)58(53)70-60(62)57-49(37(9)10)28-45(34(3)4)29-50(57)38(11)12/h25-39,41-43H,15-24H2,1-14H3,(H,63,64,65)(H,66,67,68)
InChIKeyMOXORAMJXNOWHF-UHFFFAOYSA-N
MW1027.44 g/mol
LogP16.18
Rot. Bonds17

About 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid

2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid (PubChem CID 129106058) has the molecular formula C60H82O10S2 and a molecular weight of 1027.44 g/mol. Its IUPAC name is 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
PubChem CID129106058
Molecular FormulaC60H82O10S2
Molecular Weight1027.44 g/mol
Exact Mass1026.53
IUPAC Name2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]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)CC2CCC(c3cc(S(=O)(=O)O)cc(C4CCCCC4)c3OC(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C60H82O10S2/c1-33(2)44-26-47(35(5)6)56(48(27-44)36(7)8)59(61)69-54-32-51(55(25-40(54)14)72(66,67)68)39(13)24-41-20-22-43(23-21-41)53-31-46(71(63,64)65)30-52(42-18-16-15-17-19-42)58(53)70-60(62)57-49(37(9)10)28-45(34(3)4)29-50(57)38(11)12/h25-39,41-43H,15-24H2,1-14H3,(H,63,64,65)(H,66,67,68)
InChIKeyMOXORAMJXNOWHF-UHFFFAOYSA-N
XLogP16.18
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.44
LogP ≤ 516.18
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-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]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-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid (CID 129106058) is 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]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-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]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)CC2CCC(c3cc(S(=O)(=O)O)cc(C4CCCCC4)c3OC(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is MOXORAMJXNOWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82O10S2/c1-33(2)44-26-47(35(5)6)56(48(27-44)36(7)8)59(61)69-54-32-51(55(25-40(54)14)72(66,67)68)39(13)24-41-20-22-43(23-21-41)53-31-46(71(63,64)65)30-52(42-18-16-15-17-19-42)58(53)70-60(62)57-49(37(9)10)28-45(34(3)4)29-50(57)38(11)12/h25-39,41-43H,15-24H2,1-14H3,(H,63,64,65)(H,66,67,68).
What are the key properties of 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid?
2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 1027.44 g/mol, XLogP of 16.18, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 129106058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).