2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid

C9H12N2O4S — CID 159494441

IUPAC2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid
SMILESCc1cc(N)c(S(=O)(=O)O)cc1C.N=C=O
InChIInChI=1S/C8H11NO3S.CHNO/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;2-1-3/h3-4H,9H2,1-2H3,(H,10,11,12);2H
InChIKeyLYPIXHJZMLWTOK-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.03
Rot. Bonds1

About 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid

2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid (PubChem CID 159494441) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid.

Molecular Properties

Compound Name2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid
PubChem CID159494441
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid
SMILESCc1cc(N)c(S(=O)(=O)O)cc1C.N=C=O
InChIInChI=1S/C8H11NO3S.CHNO/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;2-1-3/h3-4H,9H2,1-2H3,(H,10,11,12);2H
InChIKeyLYPIXHJZMLWTOK-UHFFFAOYSA-N
XLogP1.03
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid?
The IUPAC name of 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid (CID 159494441) is 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid.
What is the SMILES notation for 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid?
The canonical SMILES for 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid is Cc1cc(N)c(S(=O)(=O)O)cc1C.N=C=O.
What is the InChIKey of 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid?
The InChIKey is LYPIXHJZMLWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.CHNO/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;2-1-3/h3-4H,9H2,1-2H3,(H,10,11,12);2H.
What are the key properties of 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid?
2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid has a molecular weight of 244.27 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethylbenzenesulfonic acid;isocyanic acid is sourced from PubChem (CID 159494441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).