4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid

C20H18O7S2 — CID 59469307

IUPAC4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid
SMILESCOc1c(-c2ccc(S(=O)(=O)O)cc2)cc(C)cc1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H18O7S2/c1-13-11-18(14-3-7-16(8-4-14)28(21,22)23)20(27-2)19(12-13)15-5-9-17(10-6-15)29(24,25)26/h3-12H,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeySGSKQSMAAZHUTL-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.83
Rot. Bonds5

About 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid

4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid (PubChem CID 59469307) has the molecular formula C20H18O7S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid
PubChem CID59469307
Molecular FormulaC20H18O7S2
Molecular Weight434.49 g/mol
Exact Mass434.05
IUPAC Name4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid
SMILESCOc1c(-c2ccc(S(=O)(=O)O)cc2)cc(C)cc1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H18O7S2/c1-13-11-18(14-3-7-16(8-4-14)28(21,22)23)20(27-2)19(12-13)15-5-9-17(10-6-15)29(24,25)26/h3-12H,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeySGSKQSMAAZHUTL-UHFFFAOYSA-N
XLogP3.83
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.83
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-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid (CID 59469307) is 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid is COc1c(-c2ccc(S(=O)(=O)O)cc2)cc(C)cc1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid?
The InChIKey is SGSKQSMAAZHUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S2/c1-13-11-18(14-3-7-16(8-4-14)28(21,22)23)20(27-2)19(12-13)15-5-9-17(10-6-15)29(24,25)26/h3-12H,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid?
4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid has a molecular weight of 434.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 59469307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).