2-(aziridin-1-yl)-6-methylbenzenesulfonic acid

C9H11NO3S — CID 175202856

IUPAC2-(aziridin-1-yl)-6-methylbenzenesulfonic acid
SMILESCc1cccc(N2CC2)c1S(=O)(=O)O
InChIInChI=1S/C9H11NO3S/c1-7-3-2-4-8(10-5-6-10)9(7)14(11,12)13/h2-4H,5-6H2,1H3,(H,11,12,13)
InChIKeyMVNQJESAVFUQNL-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.06
Rot. Bonds2

About 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid

2-(aziridin-1-yl)-6-methylbenzenesulfonic acid (PubChem CID 175202856) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(aziridin-1-yl)-6-methylbenzenesulfonic acid
PubChem CID175202856
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(aziridin-1-yl)-6-methylbenzenesulfonic acid
SMILESCc1cccc(N2CC2)c1S(=O)(=O)O
InChIInChI=1S/C9H11NO3S/c1-7-3-2-4-8(10-5-6-10)9(7)14(11,12)13/h2-4H,5-6H2,1H3,(H,11,12,13)
InChIKeyMVNQJESAVFUQNL-UHFFFAOYSA-N
XLogP1.06
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
2-(4-ethylpiperazin-1-yl)-N,N,6-trimethylbenzenesulfonamide
CID 90245786
2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid
CID 88655770
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid?
The IUPAC name of 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid (CID 175202856) is 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid?
The canonical SMILES for 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid is Cc1cccc(N2CC2)c1S(=O)(=O)O.
What is the InChIKey of 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid?
The InChIKey is MVNQJESAVFUQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7-3-2-4-8(10-5-6-10)9(7)14(11,12)13/h2-4H,5-6H2,1H3,(H,11,12,13).
What are the key properties of 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid?
2-(aziridin-1-yl)-6-methylbenzenesulfonic acid has a molecular weight of 213.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)-6-methylbenzenesulfonic acid is sourced from PubChem (CID 175202856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).