2-isocyanato-3,5-dimethylbenzenesulfonic acid

C9H9NO4S — CID 169355732

IUPAC2-isocyanato-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(N=C=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H9NO4S/c1-6-3-7(2)9(10-5-11)8(4-6)15(12,13)14/h3-4H,1-2H3,(H,12,13,14)
InChIKeyZPGYJWBQCRSHQM-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.52
Rot. Bonds2

About 2-isocyanato-3,5-dimethylbenzenesulfonic acid

2-isocyanato-3,5-dimethylbenzenesulfonic acid (PubChem CID 169355732) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-isocyanato-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-isocyanato-3,5-dimethylbenzenesulfonic acid
PubChem CID169355732
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-isocyanato-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(N=C=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H9NO4S/c1-6-3-7(2)9(10-5-11)8(4-6)15(12,13)14/h3-4H,1-2H3,(H,12,13,14)
InChIKeyZPGYJWBQCRSHQM-UHFFFAOYSA-N
XLogP1.52
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 15407762
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid
CID 169341716
1,3-dibromo-2-isocyanato-5-methylbenzene
CID 63109836
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
CID 103574351
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
CID 175972190
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
2,4,6-trimethyl-N-(oxomethylidene)benzenesulfonamide
CID 82080794
2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid
CID 87329719
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 2-isocyanato-3,5-dimethylbenzenesulfonic acid (CID 169355732) is 2-isocyanato-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-isocyanato-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-isocyanato-3,5-dimethylbenzenesulfonic acid is Cc1cc(C)c(N=C=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-isocyanato-3,5-dimethylbenzenesulfonic acid?
The InChIKey is ZPGYJWBQCRSHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-6-3-7(2)9(10-5-11)8(4-6)15(12,13)14/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 2-isocyanato-3,5-dimethylbenzenesulfonic acid?
2-isocyanato-3,5-dimethylbenzenesulfonic acid has a molecular weight of 227.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 169355732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).