(4-nitro-2-sulfooxyphenyl) hydrogen sulfate

C6H5NO10S2 — CID 15643718

IUPAC(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C6H5NO10S2/c8-7(9)4-1-2-5(16-18(10,11)12)6(3-4)17-19(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)
InChIKeyWHWLYSQFLAPDBC-UHFFFAOYSA-N
MW315.24 g/mol
LogP-0.04
Rot. Bonds5

About (4-nitro-2-sulfooxyphenyl) hydrogen sulfate

(4-nitro-2-sulfooxyphenyl) hydrogen sulfate (PubChem CID 15643718) has the molecular formula C6H5NO10S2 and a molecular weight of 315.24 g/mol. Its IUPAC name is (4-nitro-2-sulfooxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
PubChem CID15643718
Molecular FormulaC6H5NO10S2
Molecular Weight315.24 g/mol
Exact Mass314.94
IUPAC Name(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1
InChIInChI=1S/C6H5NO10S2/c8-7(9)4-1-2-5(16-18(10,11)12)6(3-4)17-19(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)
InChIKeyWHWLYSQFLAPDBC-UHFFFAOYSA-N
XLogP-0.04
TPSA170.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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CID 175897121
dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate
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dipotassium;(5-nitro-2-oxidophenyl) sulfate;dihydrate
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2-aminooxy-5-nitrobenzamide
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2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
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(4-nitronaphthalen-1-yl) hydrogen sulfate
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2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
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2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
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4-nitrobenzenesulfonic acid
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CID 115774331

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-sulfooxyphenyl) hydrogen sulfate?
The IUPAC name of (4-nitro-2-sulfooxyphenyl) hydrogen sulfate (CID 15643718) is (4-nitro-2-sulfooxyphenyl) hydrogen sulfate.
What is the SMILES notation for (4-nitro-2-sulfooxyphenyl) hydrogen sulfate?
The canonical SMILES for (4-nitro-2-sulfooxyphenyl) hydrogen sulfate is O=[N+]([O-])c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1.
What is the InChIKey of (4-nitro-2-sulfooxyphenyl) hydrogen sulfate?
The InChIKey is WHWLYSQFLAPDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO10S2/c8-7(9)4-1-2-5(16-18(10,11)12)6(3-4)17-19(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15).
What are the key properties of (4-nitro-2-sulfooxyphenyl) hydrogen sulfate?
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate has a molecular weight of 315.24 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-sulfooxyphenyl) hydrogen sulfate is sourced from PubChem (CID 15643718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).