5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid

C26H22O7S2 — CID 135215271

IUPAC5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C26H22O7S2/c1-18-3-12-23(13-4-18)34(27,28)24-14-10-22(11-15-24)33-25-16-7-20(17-26(25)35(29,30)31)19-5-8-21(32-2)9-6-19/h3-17H,1-2H3,(H,29,30,31)
InChIKeyYCECXMKJOPNUTC-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.54
Rot. Bonds7

About 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid

5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid (PubChem CID 135215271) has the molecular formula C26H22O7S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
PubChem CID135215271
Molecular FormulaC26H22O7S2
Molecular Weight510.59 g/mol
Exact Mass510.08
IUPAC Name5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C26H22O7S2/c1-18-3-12-23(13-4-18)34(27,28)24-14-10-22(11-15-24)33-25-16-7-20(17-26(25)35(29,30)31)19-5-8-21(32-2)9-6-19/h3-17H,1-2H3,(H,29,30,31)
InChIKeyYCECXMKJOPNUTC-UHFFFAOYSA-N
XLogP5.54
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 58599603
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
CID 58214159
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
2,4-dimethoxy-1-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 90324050
methane;(4-methoxyphenyl)-[4-[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 158386914
5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
The IUPAC name of 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid (CID 135215271) is 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
The InChIKey is YCECXMKJOPNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7S2/c1-18-3-12-23(13-4-18)34(27,28)24-14-10-22(11-15-24)33-25-16-7-20(17-26(25)35(29,30)31)19-5-8-21(32-2)9-6-19/h3-17H,1-2H3,(H,29,30,31).
What are the key properties of 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid has a molecular weight of 510.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid is sourced from PubChem (CID 135215271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).