2-(3-methylsulfonylphenyl)guanidine;nitric acid

C8H12N4O5S — CID 67269255

IUPAC2-(3-methylsulfonylphenyl)guanidine;nitric acid
SMILESCS(=O)(=O)c1cccc(N=C(N)N)c1.O=[N+]([O-])O
InChIInChI=1S/C8H11N3O2S.HNO3/c1-14(12,13)7-4-2-3-6(5-7)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H,2,3,4)
InChIKeyMHSAOZFONKMZRX-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.35
Rot. Bonds2

About 2-(3-methylsulfonylphenyl)guanidine;nitric acid

2-(3-methylsulfonylphenyl)guanidine;nitric acid (PubChem CID 67269255) has the molecular formula C8H12N4O5S and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)guanidine;nitric acid.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)guanidine;nitric acid
PubChem CID67269255
Molecular FormulaC8H12N4O5S
Molecular Weight276.27 g/mol
Exact Mass276.05
IUPAC Name2-(3-methylsulfonylphenyl)guanidine;nitric acid
SMILESCS(=O)(=O)c1cccc(N=C(N)N)c1.O=[N+]([O-])O
InChIInChI=1S/C8H11N3O2S.HNO3/c1-14(12,13)7-4-2-3-6(5-7)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H,2,3,4)
InChIKeyMHSAOZFONKMZRX-UHFFFAOYSA-N
XLogP-0.35
TPSA161.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-methylsulfonylphenyl)guanidine;nitric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxyphenyl)guanidine;nitric acid
CID 67005874
2-(3-nitrophenyl)guanidine
CID 15667866
bis(2-(3-methylphenyl)guanidine);sulfuric acid
CID 131842572
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
2-(4-methylphenyl)guanidine;nitric acid
CID 12910055
N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide
CID 10829426
1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine
CID 22120133
dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid
CID 136502460
N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
3-methylsulfonylbenzenesulfonamide;hydrochloride
CID 172691071

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)guanidine;nitric acid?
The IUPAC name of 2-(3-methylsulfonylphenyl)guanidine;nitric acid (CID 67269255) is 2-(3-methylsulfonylphenyl)guanidine;nitric acid.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)guanidine;nitric acid?
The canonical SMILES for 2-(3-methylsulfonylphenyl)guanidine;nitric acid is CS(=O)(=O)c1cccc(N=C(N)N)c1.O=[N+]([O-])O.
What is the InChIKey of 2-(3-methylsulfonylphenyl)guanidine;nitric acid?
The InChIKey is MHSAOZFONKMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S.HNO3/c1-14(12,13)7-4-2-3-6(5-7)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H,2,3,4).
What are the key properties of 2-(3-methylsulfonylphenyl)guanidine;nitric acid?
2-(3-methylsulfonylphenyl)guanidine;nitric acid has a molecular weight of 276.27 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)guanidine;nitric acid is sourced from PubChem (CID 67269255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).