2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid

C26H22O11S3 — CID 58214159

IUPAC2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3c(S(=O)(=O)O)cc(-c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C26H22O11S3/c1-16-3-5-18(6-4-16)20-14-24(39(30,31)32)26(25(15-20)40(33,34)35)37-21-10-7-17(8-11-21)19-9-12-22(36-2)23(13-19)38(27,28)29/h3-15H,1-2H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyGGHDWCWPFOWMEN-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.87
Rot. Bonds8

About 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid

2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid (PubChem CID 58214159) has the molecular formula C26H22O11S3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
PubChem CID58214159
Molecular FormulaC26H22O11S3
Molecular Weight606.65 g/mol
Exact Mass606.03
IUPAC Name2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3c(S(=O)(=O)O)cc(-c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C26H22O11S3/c1-16-3-5-18(6-4-16)20-14-24(39(30,31)32)26(25(15-20)40(33,34)35)37-21-10-7-17(8-11-21)19-9-12-22(36-2)23(13-19)38(27,28)29/h3-15H,1-2H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyGGHDWCWPFOWMEN-UHFFFAOYSA-N
XLogP4.87
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
CID 58214158
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214163
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214156
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid
CID 118441009
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
4-methoxybenzene-1,3-disulfonic acid
CID 54483925

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid?
The IUPAC name of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid (CID 58214159) is 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid?
The canonical SMILES for 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid is COc1ccc(-c2ccc(Oc3c(S(=O)(=O)O)cc(-c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid?
The InChIKey is GGHDWCWPFOWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O11S3/c1-16-3-5-18(6-4-16)20-14-24(39(30,31)32)26(25(15-20)40(33,34)35)37-21-10-7-17(8-11-21)19-9-12-22(36-2)23(13-19)38(27,28)29/h3-15H,1-2H3,(H,27,28,29)(H,30,31,32)(H,33,34,35).
What are the key properties of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid?
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid has a molecular weight of 606.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 58214159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).