5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene

C13H9N2O6S2- — CID 58033603

IUPAC5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene
SMILESO=C(O)c1cc(NS(=O)[O-])c(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O6S2/c16-13(17)8-6-10(14-23(20)21)12(11(7-8)15(18)19)22-9-4-2-1-3-5-9/h1-7,14H,(H,16,17)(H,20,21)/p-1
InChIKeyALZFNOZGDTYPMO-UHFFFAOYSA-M
MW353.36 g/mol
LogP2.65
Rot. Bonds6

About 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene

5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene (PubChem CID 58033603) has the molecular formula C13H9N2O6S2- and a molecular weight of 353.36 g/mol. Its IUPAC name is 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene.

Molecular Properties

Compound Name5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene
PubChem CID58033603
Molecular FormulaC13H9N2O6S2-
Molecular Weight353.36 g/mol
Exact Mass352.99
IUPAC Name5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene
SMILESO=C(O)c1cc(NS(=O)[O-])c(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O6S2/c16-13(17)8-6-10(14-23(20)21)12(11(7-8)15(18)19)22-9-4-2-1-3-5-9/h1-7,14H,(H,16,17)(H,20,21)/p-1
InChIKeyALZFNOZGDTYPMO-UHFFFAOYSA-M
XLogP2.65
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene?
The IUPAC name of 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene (CID 58033603) is 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene.
What is the SMILES notation for 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene?
The canonical SMILES for 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene is O=C(O)c1cc(NS(=O)[O-])c(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene?
The InChIKey is ALZFNOZGDTYPMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O6S2/c16-13(17)8-6-10(14-23(20)21)12(11(7-8)15(18)19)22-9-4-2-1-3-5-9/h1-7,14H,(H,16,17)(H,20,21)/p-1.
What are the key properties of 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene?
5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene has a molecular weight of 353.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene is sourced from PubChem (CID 58033603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).