2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C10H12N4O8S4 — CID 23545066

IUPAC2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCSc1nc(NS(C)(=O)=O)n(-c2cc(SOOO)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C10H12N4O8S4/c1-23-10-11-9(13-25(2,16)17)14(12-10)7-5-6(24-22-21-15)3-4-8(7)26(18,19)20/h3-5,15H,1-2H3,(H,11,12,13)(H,18,19,20)
InChIKeyQBRYOMARWZAZNW-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.04
Rot. Bonds8

About 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 23545066) has the molecular formula C10H12N4O8S4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID23545066
Molecular FormulaC10H12N4O8S4
Molecular Weight444.49 g/mol
Exact Mass443.95
IUPAC Name2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCSc1nc(NS(C)(=O)=O)n(-c2cc(SOOO)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C10H12N4O8S4/c1-23-10-11-9(13-25(2,16)17)14(12-10)7-5-6(24-22-21-15)3-4-8(7)26(18,19)20/h3-5,15H,1-2H3,(H,11,12,13)(H,18,19,20)
InChIKeyQBRYOMARWZAZNW-UHFFFAOYSA-N
XLogP1.04
TPSA169.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 23545066) is 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is CSc1nc(NS(C)(=O)=O)n(-c2cc(SOOO)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is QBRYOMARWZAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O8S4/c1-23-10-11-9(13-25(2,16)17)14(12-10)7-5-6(24-22-21-15)3-4-8(7)26(18,19)20/h3-5,15H,1-2H3,(H,11,12,13)(H,18,19,20).
What are the key properties of 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 444.49 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methanesulfonamido)-3-methylsulfanyl-1,2,4-triazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 23545066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).