2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid

C13H12O9S3 — CID 89324954

IUPAC2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C13H12O9S3/c1-22-12-6-5-10(8-13(12)25(19,20)21)23(14,15)9-3-2-4-11(7-9)24(16,17)18/h2-8H,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyMNNKYOYFPPQQMO-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.02
Rot. Bonds5

About 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid

2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid (PubChem CID 89324954) has the molecular formula C13H12O9S3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
PubChem CID89324954
Molecular FormulaC13H12O9S3
Molecular Weight408.43 g/mol
Exact Mass407.96
IUPAC Name2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C13H12O9S3/c1-22-12-6-5-10(8-13(12)25(19,20)21)23(14,15)9-3-2-4-11(7-9)24(16,17)18/h2-8H,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyMNNKYOYFPPQQMO-UHFFFAOYSA-N
XLogP1.02
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2-methoxy-5-sulfobenzenediazonium
CID 134929744
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
CID 174989035
CID 174989035
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid?
The IUPAC name of 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid (CID 89324954) is 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid is COc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid?
The InChIKey is MNNKYOYFPPQQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O9S3/c1-22-12-6-5-10(8-13(12)25(19,20)21)23(14,15)9-3-2-4-11(7-9)24(16,17)18/h2-8H,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid?
2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid has a molecular weight of 408.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid is sourced from PubChem (CID 89324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).