4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid

C37H44O6S — CID 177097782

IUPAC4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
SMILESCCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(O)cc1)c1ccc(COc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C37H44O6S/c1-6-28(30-9-7-27(8-10-30)25-42-34-19-21-36(22-20-34)44(39,40)41)24-32(31-11-15-33(38)16-12-31)23-26(2)29-13-17-35(18-14-29)43-37(3,4)5/h7-22,26,28,32,38H,6,23-25H2,1-5H3,(H,39,40,41)
InChIKeyGBIXMNMUACVDOD-UHFFFAOYSA-N
MW616.82 g/mol
LogP9.26
Rot. Bonds13

About 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid

4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid (PubChem CID 177097782) has the molecular formula C37H44O6S and a molecular weight of 616.82 g/mol. Its IUPAC name is 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
PubChem CID177097782
Molecular FormulaC37H44O6S
Molecular Weight616.82 g/mol
Exact Mass616.29
IUPAC Name4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
SMILESCCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(O)cc1)c1ccc(COc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C37H44O6S/c1-6-28(30-9-7-27(8-10-30)25-42-34-19-21-36(22-20-34)44(39,40)41)24-32(31-11-15-33(38)16-12-31)23-26(2)29-13-17-35(18-14-29)43-37(3,4)5/h7-22,26,28,32,38H,6,23-25H2,1-5H3,(H,39,40,41)
InChIKeyGBIXMNMUACVDOD-UHFFFAOYSA-N
XLogP9.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile
CID 58325724
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
CID 23382737
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
CID 177097774

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid?
The IUPAC name of 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid (CID 177097782) is 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid is CCC(CC(CC(C)c1ccc(OC(C)(C)C)cc1)c1ccc(O)cc1)c1ccc(COc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid?
The InChIKey is GBIXMNMUACVDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O6S/c1-6-28(30-9-7-27(8-10-30)25-42-34-19-21-36(22-20-34)44(39,40)41)24-32(31-11-15-33(38)16-12-31)23-26(2)29-13-17-35(18-14-29)43-37(3,4)5/h7-22,26,28,32,38H,6,23-25H2,1-5H3,(H,39,40,41).
What are the key properties of 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid?
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid has a molecular weight of 616.82 g/mol, XLogP of 9.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid is sourced from PubChem (CID 177097782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).