4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid

C115H104O26S4 — CID 58480898

IUPAC4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
SMILESCc1cc(C(C)(C)c2ccc(OCc3cc(OCc4cc(OCc5ccc(S(=O)(=O)O)cc5)cc(OCc5ccc(S(=O)(=O)O)cc5)c4)cc(OCc4cc(OCc5ccc(S(=O)(=O)O)cc5)cc(OCc5ccc(S(=O)(=O)O)cc5)c4)c3)c(C)c2)ccc1OCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C115H104O26S4/c1-79-45-95(33-43-113(79)140-77-93-55-105(136-73-89-47-97(128-65-81-17-9-5-10-18-81)59-98(48-89)129-66-82-19-11-6-12-20-82)63-106(56-93)137-74-90-49-99(130-67-83-21-13-7-14-22-83)60-100(50-90)131-68-84-23-15-8-16-24-84)115(3,4)96-34-44-114(80(2)46-96)141-78-94-57-107(138-75-91-51-101(132-69-85-25-35-109(36-26-85)142(116,117)118)61-102(52-91)133-70-86-27-37-110(38-28-86)143(119,120)121)64-108(58-94)139-76-92-53-103(134-71-87-29-39-111(40-30-87)144(122,123)124)62-104(54-92)135-72-88-31-41-112(42-32-88)145(125,126)127/h5-64H,65-78H2,1-4H3,(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)
InChIKeyPDXCZKKDZJMHSX-UHFFFAOYSA-N
MW2030.34 g/mol
LogP23.72
Rot. Bonds48

About 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid

4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid (PubChem CID 58480898) has the molecular formula C115H104O26S4 and a molecular weight of 2030.34 g/mol. Its IUPAC name is 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
PubChem CID58480898
Molecular FormulaC115H104O26S4
Molecular Weight2030.34 g/mol
Exact Mass2028.57
IUPAC Name4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
SMILESCc1cc(C(C)(C)c2ccc(OCc3cc(OCc4cc(OCc5ccc(S(=O)(=O)O)cc5)cc(OCc5ccc(S(=O)(=O)O)cc5)c4)cc(OCc4cc(OCc5ccc(S(=O)(=O)O)cc5)cc(OCc5ccc(S(=O)(=O)O)cc5)c4)c3)c(C)c2)ccc1OCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C115H104O26S4/c1-79-45-95(33-43-113(79)140-77-93-55-105(136-73-89-47-97(128-65-81-17-9-5-10-18-81)59-98(48-89)129-66-82-19-11-6-12-20-82)63-106(56-93)137-74-90-49-99(130-67-83-21-13-7-14-22-83)60-100(50-90)131-68-84-23-15-8-16-24-84)115(3,4)96-34-44-114(80(2)46-96)141-78-94-57-107(138-75-91-51-101(132-69-85-25-35-109(36-26-85)142(116,117)118)61-102(52-91)133-70-86-27-37-110(38-28-86)143(119,120)121)64-108(58-94)139-76-92-53-103(134-71-87-29-39-111(40-30-87)144(122,123)124)62-104(54-92)135-72-88-31-41-112(42-32-88)145(125,126)127/h5-64H,65-78H2,1-4H3,(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)
InChIKeyPDXCZKKDZJMHSX-UHFFFAOYSA-N
XLogP23.72
TPSA346.70 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.34
LogP ≤ 523.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid with MolForge

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Related Compounds

4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
CID 58480886
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid
CID 19956572
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate
CID 177395567

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid (CID 58480898) is 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid is Cc1cc(C(C)(C)c2ccc(OCc3cc(OCc4cc(OCc5ccc(S(=O)(=O)O)cc5)cc(OCc5ccc(S(=O)(=O)O)cc5)c4)cc(OCc4cc(OCc5ccc(S(=O)(=O)O)cc5)cc(OCc5ccc(S(=O)(=O)O)cc5)c4)c3)c(C)c2)ccc1OCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.
What is the InChIKey of 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The InChIKey is PDXCZKKDZJMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H104O26S4/c1-79-45-95(33-43-113(79)140-77-93-55-105(136-73-89-47-97(128-65-81-17-9-5-10-18-81)59-98(48-89)129-66-82-19-11-6-12-20-82)63-106(56-93)137-74-90-49-99(130-67-83-21-13-7-14-22-83)60-100(50-90)131-68-84-23-15-8-16-24-84)115(3,4)96-34-44-114(80(2)46-96)141-78-94-57-107(138-75-91-51-101(132-69-85-25-35-109(36-26-85)142(116,117)118)61-102(52-91)133-70-86-27-37-110(38-28-86)143(119,120)121)64-108(58-94)139-76-92-53-103(134-71-87-29-39-111(40-30-87)144(122,123)124)62-104(54-92)135-72-88-31-41-112(42-32-88)145(125,126)127/h5-64H,65-78H2,1-4H3,(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127).
What are the key properties of 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid has a molecular weight of 2030.34 g/mol, XLogP of 23.72, 48 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid is sourced from PubChem (CID 58480898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).