1-nitro-3-(sulfinatoamino)benzene

C6H5N2O4S- — CID 57069908

IUPAC1-nitro-3-(sulfinatoamino)benzene
SMILESO=[N+]([O-])c1cccc(NS(=O)[O-])c1
InChIInChI=1S/C6H6N2O4S/c9-8(10)6-3-1-2-5(4-6)7-13(11)12/h1-4,7H,(H,11,12)/p-1
InChIKeyGVLJJZHXYKWBNQ-UHFFFAOYSA-M
MW201.18 g/mol
LogP0.80
Rot. Bonds3

About 1-nitro-3-(sulfinatoamino)benzene

1-nitro-3-(sulfinatoamino)benzene (PubChem CID 57069908) has the molecular formula C6H5N2O4S- and a molecular weight of 201.18 g/mol. Its IUPAC name is 1-nitro-3-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-nitro-3-(sulfinatoamino)benzene
PubChem CID57069908
Molecular FormulaC6H5N2O4S-
Molecular Weight201.18 g/mol
Exact Mass201.00
IUPAC Name1-nitro-3-(sulfinatoamino)benzene
SMILESO=[N+]([O-])c1cccc(NS(=O)[O-])c1
InChIInChI=1S/C6H6N2O4S/c9-8(10)6-3-1-2-5(4-6)7-13(11)12/h1-4,7H,(H,11,12)/p-1
InChIKeyGVLJJZHXYKWBNQ-UHFFFAOYSA-M
XLogP0.80
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 58015538
CID 58015538
hydrazine;bis((3-nitrophenyl)hydrazine);hydrate
CID 158997537
CID 174796132
CID 174796132
1-bromo-3-(sulfinatoamino)benzene
CID 57052176
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
CID 89107790
CID 89107790
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(sulfinatoamino)benzene?
The IUPAC name of 1-nitro-3-(sulfinatoamino)benzene (CID 57069908) is 1-nitro-3-(sulfinatoamino)benzene.
What is the SMILES notation for 1-nitro-3-(sulfinatoamino)benzene?
The canonical SMILES for 1-nitro-3-(sulfinatoamino)benzene is O=[N+]([O-])c1cccc(NS(=O)[O-])c1.
What is the InChIKey of 1-nitro-3-(sulfinatoamino)benzene?
The InChIKey is GVLJJZHXYKWBNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O4S/c9-8(10)6-3-1-2-5(4-6)7-13(11)12/h1-4,7H,(H,11,12)/p-1.
What are the key properties of 1-nitro-3-(sulfinatoamino)benzene?
1-nitro-3-(sulfinatoamino)benzene has a molecular weight of 201.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(sulfinatoamino)benzene is sourced from PubChem (CID 57069908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).