(4-nitronaphthalen-1-yl) hydrogen sulfate

C10H7NO6S — CID 19080010

IUPAC(4-nitronaphthalen-1-yl) hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C10H7NO6S/c12-11(13)9-5-6-10(17-18(14,15)16)8-4-2-1-3-7(8)9/h1-6H,(H,14,15,16)
InChIKeyJWACTFQPNICSOO-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.93
Rot. Bonds3

About (4-nitronaphthalen-1-yl) hydrogen sulfate

(4-nitronaphthalen-1-yl) hydrogen sulfate (PubChem CID 19080010) has the molecular formula C10H7NO6S and a molecular weight of 269.23 g/mol. Its IUPAC name is (4-nitronaphthalen-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-nitronaphthalen-1-yl) hydrogen sulfate
PubChem CID19080010
Molecular FormulaC10H7NO6S
Molecular Weight269.23 g/mol
Exact Mass269.00
IUPAC Name(4-nitronaphthalen-1-yl) hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C10H7NO6S/c12-11(13)9-5-6-10(17-18(14,15)16)8-4-2-1-3-7(8)9/h1-6H,(H,14,15,16)
InChIKeyJWACTFQPNICSOO-UHFFFAOYSA-N
XLogP1.93
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.93
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'}

Analyze (4-nitronaphthalen-1-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate
CID 57062251
2-(4-nitronaphthalen-1-yl)oxycyclopentan-1-ol
CID 63690282
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
CID 170552339
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278

Frequently Asked Questions

What is the IUPAC name of (4-nitronaphthalen-1-yl) hydrogen sulfate?
The IUPAC name of (4-nitronaphthalen-1-yl) hydrogen sulfate (CID 19080010) is (4-nitronaphthalen-1-yl) hydrogen sulfate.
What is the SMILES notation for (4-nitronaphthalen-1-yl) hydrogen sulfate?
The canonical SMILES for (4-nitronaphthalen-1-yl) hydrogen sulfate is O=[N+]([O-])c1ccc(OS(=O)(=O)O)c2ccccc12.
What is the InChIKey of (4-nitronaphthalen-1-yl) hydrogen sulfate?
The InChIKey is JWACTFQPNICSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6S/c12-11(13)9-5-6-10(17-18(14,15)16)8-4-2-1-3-7(8)9/h1-6H,(H,14,15,16).
What are the key properties of (4-nitronaphthalen-1-yl) hydrogen sulfate?
(4-nitronaphthalen-1-yl) hydrogen sulfate has a molecular weight of 269.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitronaphthalen-1-yl) hydrogen sulfate is sourced from PubChem (CID 19080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).