5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid

C8H10O7S2 — CID 58611266

IUPAC5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1SOOO
InChIInChI=1S/C8H10O7S2/c1-5-3-7(16-15-14-9)6(13-2)4-8(5)17(10,11)12/h3-4,9H,1-2H3,(H,10,11,12)
InChIKeyWEPGZTLSMBUZIW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.68
Rot. Bonds5

About 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid

5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58611266) has the molecular formula C8H10O7S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID58611266
Molecular FormulaC8H10O7S2
Molecular Weight282.30 g/mol
Exact Mass281.99
IUPAC Name5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1SOOO
InChIInChI=1S/C8H10O7S2/c1-5-3-7(16-15-14-9)6(13-2)4-8(5)17(10,11)12/h3-4,9H,1-2H3,(H,10,11,12)
InChIKeyWEPGZTLSMBUZIW-UHFFFAOYSA-N
XLogP1.68
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59847377
2-dodecoxy-5-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 21032997
2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 59022186
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
CID 156592243
CID 156592243
5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 87134780
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597
2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 58013336
5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
CID 58944108
7-hydroxy-9-methoxy-3-methylphenazine-2-sulfonic acid;6-methoxy-3,8-dimethylphenazine-2-sulfonic acid
CID 162245752

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58611266) is 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1SOOO.
What is the InChIKey of 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is WEPGZTLSMBUZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S2/c1-5-3-7(16-15-14-9)6(13-2)4-8(5)17(10,11)12/h3-4,9H,1-2H3,(H,10,11,12).
What are the key properties of 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid?
5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 282.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58611266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).