4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid

C32H40O8S — CID 177097774

IUPAC4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
SMILESCCOC(C)Oc1ccc(C(C)CC(CC(C)(CC)C(=O)Oc2ccc(S(=O)(=O)O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C32H40O8S/c1-6-32(5,31(34)40-29-16-18-30(19-17-29)41(35,36)37)21-26(25-8-12-27(33)13-9-25)20-22(3)24-10-14-28(15-11-24)39-23(4)38-7-2/h8-19,22-23,26,33H,6-7,20-21H2,1-5H3,(H,35,36,37)
InChIKeyVITLYJCNKATQMO-UHFFFAOYSA-N
MW584.73 g/mol
LogP7.09
Rot. Bonds14

About 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid

4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid (PubChem CID 177097774) has the molecular formula C32H40O8S and a molecular weight of 584.73 g/mol. Its IUPAC name is 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
PubChem CID177097774
Molecular FormulaC32H40O8S
Molecular Weight584.73 g/mol
Exact Mass584.24
IUPAC Name4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
SMILESCCOC(C)Oc1ccc(C(C)CC(CC(C)(CC)C(=O)Oc2ccc(S(=O)(=O)O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C32H40O8S/c1-6-32(5,31(34)40-29-16-18-30(19-17-29)41(35,36)37)21-26(25-8-12-27(33)13-9-25)20-22(3)24-10-14-28(15-11-24)39-23(4)38-7-2/h8-19,22-23,26,33H,6-7,20-21H2,1-5H3,(H,35,36,37)
InChIKeyVITLYJCNKATQMO-UHFFFAOYSA-N
XLogP7.09
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
CID 174121192
(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
CID 20675707
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 177097770
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
CID 177097782
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
2-[4-[4-[4-(1-ethoxyethoxy)phenyl]-6-(4-hydroxyphenyl)octan-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 20702512
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid (CID 177097774) is 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid is CCOC(C)Oc1ccc(C(C)CC(CC(C)(CC)C(=O)Oc2ccc(S(=O)(=O)O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid?
The InChIKey is VITLYJCNKATQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O8S/c1-6-32(5,31(34)40-29-16-18-30(19-17-29)41(35,36)37)21-26(25-8-12-27(33)13-9-25)20-22(3)24-10-14-28(15-11-24)39-23(4)38-7-2/h8-19,22-23,26,33H,6-7,20-21H2,1-5H3,(H,35,36,37).
What are the key properties of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid?
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid has a molecular weight of 584.73 g/mol, XLogP of 7.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177097774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).