1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene

C8H9N2O4S- — CID 57043895

IUPAC1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene
SMILESCc1ccc(N(NC(=O)O)S(=O)[O-])cc1
InChIInChI=1S/C8H10N2O4S/c1-6-2-4-7(5-3-6)10(15(13)14)9-8(11)12/h2-5,9H,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyIBUAJPJYLWIUQT-UHFFFAOYSA-M
MW229.24 g/mol
LogP0.78
Rot. Bonds3

About 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene

1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene (PubChem CID 57043895) has the molecular formula C8H9N2O4S- and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene.

Molecular Properties

Compound Name1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene
PubChem CID57043895
Molecular FormulaC8H9N2O4S-
Molecular Weight229.24 g/mol
Exact Mass229.03
IUPAC Name1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene
SMILESCc1ccc(N(NC(=O)O)S(=O)[O-])cc1
InChIInChI=1S/C8H10N2O4S/c1-6-2-4-7(5-3-6)10(15(13)14)9-8(11)12/h2-5,9H,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyIBUAJPJYLWIUQT-UHFFFAOYSA-M
XLogP0.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene?
The IUPAC name of 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene (CID 57043895) is 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene.
What is the SMILES notation for 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene?
The canonical SMILES for 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene is Cc1ccc(N(NC(=O)O)S(=O)[O-])cc1.
What is the InChIKey of 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene?
The InChIKey is IBUAJPJYLWIUQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O4S/c1-6-2-4-7(5-3-6)10(15(13)14)9-8(11)12/h2-5,9H,1H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene?
1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene has a molecular weight of 229.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(carboxyamino)-sulfinatoamino]-4-methylbenzene is sourced from PubChem (CID 57043895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).