amino 4-methylbenzenesulfonate

C7H9NO3S — CID 10965249

IUPACamino 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON)cc1
InChIInChI=1S/C7H9NO3S/c1-6-2-4-7(5-3-6)12(9,10)11-8/h2-5H,8H2,1H3
InChIKeyOAIJQSLFIIMPOI-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.57
Rot. Bonds2

About amino 4-methylbenzenesulfonate

amino 4-methylbenzenesulfonate (PubChem CID 10965249) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is amino 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameamino 4-methylbenzenesulfonate
PubChem CID10965249
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Nameamino 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON)cc1
InChIInChI=1S/C7H9NO3S/c1-6-2-4-7(5-3-6)12(9,10)11-8/h2-5H,8H2,1H3
InChIKeyOAIJQSLFIIMPOI-UHFFFAOYSA-N
XLogP0.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(4-methylphenyl)sulfonyl sulfate
CID 23103740
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
amino 4-acetylbenzenesulfonate
CID 174903574
amino benzenesulfonate;zinc
CID 175523856
CID 172832432
CID 172832432
perchloryl 4-methylbenzenesulfonate
CID 87266305
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751

Frequently Asked Questions

What is the IUPAC name of amino 4-methylbenzenesulfonate?
The IUPAC name of amino 4-methylbenzenesulfonate (CID 10965249) is amino 4-methylbenzenesulfonate.
What is the SMILES notation for amino 4-methylbenzenesulfonate?
The canonical SMILES for amino 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON)cc1.
What is the InChIKey of amino 4-methylbenzenesulfonate?
The InChIKey is OAIJQSLFIIMPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-6-2-4-7(5-3-6)12(9,10)11-8/h2-5H,8H2,1H3.
What are the key properties of amino 4-methylbenzenesulfonate?
amino 4-methylbenzenesulfonate has a molecular weight of 187.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-methylbenzenesulfonate is sourced from PubChem (CID 10965249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).