2-(2-nitrophenyl)benzenesulfinate

C12H8NO4S- — CID 67258101

IUPAC2-(2-nitrophenyl)benzenesulfinate
SMILESO=[N+]([O-])c1ccccc1-c1ccccc1S(=O)[O-]
InChIInChI=1S/C12H9NO4S/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)18(16)17/h1-8H,(H,16,17)/p-1
InChIKeyUMZTWNSMVUHOGR-UHFFFAOYSA-M
MW262.27 g/mol
LogP2.50
Rot. Bonds3

About 2-(2-nitrophenyl)benzenesulfinate

2-(2-nitrophenyl)benzenesulfinate (PubChem CID 67258101) has the molecular formula C12H8NO4S- and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(2-nitrophenyl)benzenesulfinate.

Molecular Properties

Compound Name2-(2-nitrophenyl)benzenesulfinate
PubChem CID67258101
Molecular FormulaC12H8NO4S-
Molecular Weight262.27 g/mol
Exact Mass262.02
IUPAC Name2-(2-nitrophenyl)benzenesulfinate
SMILESO=[N+]([O-])c1ccccc1-c1ccccc1S(=O)[O-]
InChIInChI=1S/C12H9NO4S/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)18(16)17/h1-8H,(H,16,17)/p-1
InChIKeyUMZTWNSMVUHOGR-UHFFFAOYSA-M
XLogP2.50
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
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

1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
1,2,3-trifluoro-4-(2-nitrophenyl)benzene
CID 141419715
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)benzenesulfinate?
The IUPAC name of 2-(2-nitrophenyl)benzenesulfinate (CID 67258101) is 2-(2-nitrophenyl)benzenesulfinate.
What is the SMILES notation for 2-(2-nitrophenyl)benzenesulfinate?
The canonical SMILES for 2-(2-nitrophenyl)benzenesulfinate is O=[N+]([O-])c1ccccc1-c1ccccc1S(=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)benzenesulfinate?
The InChIKey is UMZTWNSMVUHOGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9NO4S/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)18(16)17/h1-8H,(H,16,17)/p-1.
What are the key properties of 2-(2-nitrophenyl)benzenesulfinate?
2-(2-nitrophenyl)benzenesulfinate has a molecular weight of 262.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)benzenesulfinate is sourced from PubChem (CID 67258101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).