5-isocyano-2-methylbenzenesulfonic acid

C8H7NO3S — CID 58914066

IUPAC5-isocyano-2-methylbenzenesulfonic acid
SMILES[C-]#[N+]c1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H7NO3S/c1-6-3-4-7(9-2)5-8(6)13(10,11)12/h3-5H,1H3,(H,10,11,12)
InChIKeyWRZWZNBBPOHFSR-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.79
Rot. Bonds1

About 5-isocyano-2-methylbenzenesulfonic acid

5-isocyano-2-methylbenzenesulfonic acid (PubChem CID 58914066) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 5-isocyano-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-isocyano-2-methylbenzenesulfonic acid
PubChem CID58914066
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name5-isocyano-2-methylbenzenesulfonic acid
SMILES[C-]#[N+]c1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H7NO3S/c1-6-3-4-7(9-2)5-8(6)13(10,11)12/h3-5H,1H3,(H,10,11,12)
InChIKeyWRZWZNBBPOHFSR-UHFFFAOYSA-N
XLogP1.79
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid
CID 59089210
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
CID 91373266
2-methylbenzenesulfonic acid
CID 6925
acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
CID 144520520

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-methylbenzenesulfonic acid?
The IUPAC name of 5-isocyano-2-methylbenzenesulfonic acid (CID 58914066) is 5-isocyano-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-isocyano-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-isocyano-2-methylbenzenesulfonic acid is [C-]#[N+]c1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-isocyano-2-methylbenzenesulfonic acid?
The InChIKey is WRZWZNBBPOHFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-6-3-4-7(9-2)5-8(6)13(10,11)12/h3-5H,1H3,(H,10,11,12).
What are the key properties of 5-isocyano-2-methylbenzenesulfonic acid?
5-isocyano-2-methylbenzenesulfonic acid has a molecular weight of 197.22 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-methylbenzenesulfonic acid is sourced from PubChem (CID 58914066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).