2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C11H13N3O8S3 — CID 58907959

IUPAC2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCNS(=O)(=O)c1cc(C)nn1-c1cc(SOOO)ccc1S(=O)(=O)O
InChIInChI=1S/C11H13N3O8S3/c1-7-5-11(24(16,17)12-2)14(13-7)9-6-8(23-22-21-15)3-4-10(9)25(18,19)20/h3-6,12,15H,1-2H3,(H,18,19,20)
InChIKeyHAHJEIHTYPZFHW-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.76
Rot. Bonds7

About 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58907959) has the molecular formula C11H13N3O8S3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID58907959
Molecular FormulaC11H13N3O8S3
Molecular Weight411.44 g/mol
Exact Mass410.99
IUPAC Name2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCNS(=O)(=O)c1cc(C)nn1-c1cc(SOOO)ccc1S(=O)(=O)O
InChIInChI=1S/C11H13N3O8S3/c1-7-5-11(24(16,17)12-2)14(13-7)9-6-8(23-22-21-15)3-4-10(9)25(18,19)20/h3-6,12,15H,1-2H3,(H,18,19,20)
InChIKeyHAHJEIHTYPZFHW-UHFFFAOYSA-N
XLogP0.76
TPSA157.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid
CID 23568069
disodium;2-(5-amino-3-methylpyrazol-1-yl)-4-oxidoperoxysulfanylbenzenesulfonate
CID 23545054
1-(2-chloroethylsulfonyl)-2-methyl-4-(trioxidanylsulfanyl)benzene
CID 20688493
2-(3,5-dimethylpyrazol-1-yl)-4-[(3-methylphenyl)methyl]benzenesulfonic acid
CID 118112485
2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 21305692
2-methyl-4-(trioxidanylsulfanyl)phenol
CID 59344040
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
CID 135978106
disodium;2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
CID 23545065
5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58611266
4-(trioxidanylsulfanyl)phenol
CID 20632478

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58907959) is 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is CNS(=O)(=O)c1cc(C)nn1-c1cc(SOOO)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is HAHJEIHTYPZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O8S3/c1-7-5-11(24(16,17)12-2)14(13-7)9-6-8(23-22-21-15)3-4-10(9)25(18,19)20/h3-6,12,15H,1-2H3,(H,18,19,20).
What are the key properties of 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 411.44 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(methylsulfamoyl)pyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58907959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).