(2-nitrophenyl)-oxomethanesulfonic acid

C7H5NO6S — CID 150696280

IUPAC(2-nitrophenyl)-oxomethanesulfonic acid
SMILESO=C(c1ccccc1[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C7H5NO6S/c9-7(15(12,13)14)5-3-1-2-4-6(5)8(10)11/h1-4H,(H,12,13,14)
InChIKeyJKXKTPGISPECHJ-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.62
Rot. Bonds2

About (2-nitrophenyl)-oxomethanesulfonic acid

(2-nitrophenyl)-oxomethanesulfonic acid (PubChem CID 150696280) has the molecular formula C7H5NO6S and a molecular weight of 231.19 g/mol. Its IUPAC name is (2-nitrophenyl)-oxomethanesulfonic acid.

Molecular Properties

Compound Name(2-nitrophenyl)-oxomethanesulfonic acid
PubChem CID150696280
Molecular FormulaC7H5NO6S
Molecular Weight231.19 g/mol
Exact Mass230.98
IUPAC Name(2-nitrophenyl)-oxomethanesulfonic acid
SMILESO=C(c1ccccc1[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C7H5NO6S/c9-7(15(12,13)14)5-3-1-2-4-6(5)8(10)11/h1-4H,(H,12,13,14)
InChIKeyJKXKTPGISPECHJ-UHFFFAOYSA-N
XLogP0.62
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)-oxomethanesulfonyl chloride
CID 118454994
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
1,2-bis(2-nitrophenyl)ethanone
CID 2750227

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-oxomethanesulfonic acid?
The IUPAC name of (2-nitrophenyl)-oxomethanesulfonic acid (CID 150696280) is (2-nitrophenyl)-oxomethanesulfonic acid.
What is the SMILES notation for (2-nitrophenyl)-oxomethanesulfonic acid?
The canonical SMILES for (2-nitrophenyl)-oxomethanesulfonic acid is O=C(c1ccccc1[N+](=O)[O-])S(=O)(=O)O.
What is the InChIKey of (2-nitrophenyl)-oxomethanesulfonic acid?
The InChIKey is JKXKTPGISPECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO6S/c9-7(15(12,13)14)5-3-1-2-4-6(5)8(10)11/h1-4H,(H,12,13,14).
What are the key properties of (2-nitrophenyl)-oxomethanesulfonic acid?
(2-nitrophenyl)-oxomethanesulfonic acid has a molecular weight of 231.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-oxomethanesulfonic acid is sourced from PubChem (CID 150696280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).