2-(1-nitronaphthalen-2-yl)sulfonylacetic acid

C12H9NO6S — CID 13221796

IUPAC2-(1-nitronaphthalen-2-yl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9NO6S/c14-11(15)7-20(18,19)10-6-5-8-3-1-2-4-9(8)12(10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyPQLSOGVDPJUTJZ-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.61
Rot. Bonds4

About 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid

2-(1-nitronaphthalen-2-yl)sulfonylacetic acid (PubChem CID 13221796) has the molecular formula C12H9NO6S and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(1-nitronaphthalen-2-yl)sulfonylacetic acid
PubChem CID13221796
Molecular FormulaC12H9NO6S
Molecular Weight295.27 g/mol
Exact Mass295.02
IUPAC Name2-(1-nitronaphthalen-2-yl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9NO6S/c14-11(15)7-20(18,19)10-6-5-8-3-1-2-4-9(8)12(10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyPQLSOGVDPJUTJZ-UHFFFAOYSA-N
XLogP1.61
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.61
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'}

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Related Compounds

acetic acid;1-nitronaphthalen-2-amine
CID 22097140
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid
CID 159108968
2-(2-methoxyphenyl)sulfonylacetic acid
CID 18416868
N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370
2-methylsulfanyl-1-nitronaphthalene
CID 13221798
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
CID 71338092
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
1-nitro-2-propylnaphthalene
CID 19077753
4-(1-nitronaphthalen-2-yl)-2-nitrosobutanoic acid
CID 57292960
2-[(1-bromonaphthalen-2-yl)sulfonylamino]acetic acid
CID 14457724

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid?
The IUPAC name of 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid (CID 13221796) is 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid?
The canonical SMILES for 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid?
The InChIKey is PQLSOGVDPJUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S/c14-11(15)7-20(18,19)10-6-5-8-3-1-2-4-9(8)12(10)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid?
2-(1-nitronaphthalen-2-yl)sulfonylacetic acid has a molecular weight of 295.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitronaphthalen-2-yl)sulfonylacetic acid is sourced from PubChem (CID 13221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).