2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate

C8H9NO6S2 — CID 140982790

IUPAC2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(CCSOS(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO6S2/c10-9(11)8-3-1-7(2-4-8)5-6-16-15-17(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeyFAMUXQLYNVULBY-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.60
Rot. Bonds6

About 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate

2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate (PubChem CID 140982790) has the molecular formula C8H9NO6S2 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate
PubChem CID140982790
Molecular FormulaC8H9NO6S2
Molecular Weight279.29 g/mol
Exact Mass278.99
IUPAC Name2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate
SMILESO=[N+]([O-])c1ccc(CCSOS(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO6S2/c10-9(11)8-3-1-7(2-4-8)5-6-16-15-17(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeyFAMUXQLYNVULBY-UHFFFAOYSA-N
XLogP1.60
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
hydroxy-[(4-nitrophenyl)methoxy]-oxo-selanylidene-λ6-sulfane
CID 90477499
3-(4-nitrophenyl)propanoate
CID 6923582
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
1-but-3-enyl-4-nitrobenzene
CID 18993436

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate?
The IUPAC name of 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate (CID 140982790) is 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate.
What is the SMILES notation for 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate?
The canonical SMILES for 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate is O=[N+]([O-])c1ccc(CCSOS(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate?
The InChIKey is FAMUXQLYNVULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S2/c10-9(11)8-3-1-7(2-4-8)5-6-16-15-17(12,13)14/h1-4H,5-6H2,(H,12,13,14).
What are the key properties of 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate?
2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate has a molecular weight of 279.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethylsulfanyl hydrogen sulfate is sourced from PubChem (CID 140982790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).