(3-fluoro-4-nitrophenyl) phenyl sulfate

C12H8FNO6S — CID 11289945

IUPAC(3-fluoro-4-nitrophenyl) phenyl sulfate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)Oc2ccccc2)cc1F
InChIInChI=1S/C12H8FNO6S/c13-11-8-10(6-7-12(11)14(15)16)20-21(17,18)19-9-4-2-1-3-5-9/h1-8H
InChIKeyAIWUAPPMJALVSW-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.44
Rot. Bonds5

About (3-fluoro-4-nitrophenyl) phenyl sulfate

(3-fluoro-4-nitrophenyl) phenyl sulfate (PubChem CID 11289945) has the molecular formula C12H8FNO6S and a molecular weight of 313.26 g/mol. Its IUPAC name is (3-fluoro-4-nitrophenyl) phenyl sulfate.

Molecular Properties

Compound Name(3-fluoro-4-nitrophenyl) phenyl sulfate
PubChem CID11289945
Molecular FormulaC12H8FNO6S
Molecular Weight313.26 g/mol
Exact Mass313.01
IUPAC Name(3-fluoro-4-nitrophenyl) phenyl sulfate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)Oc2ccccc2)cc1F
InChIInChI=1S/C12H8FNO6S/c13-11-8-10(6-7-12(11)14(15)16)20-21(17,18)19-9-4-2-1-3-5-9/h1-8H
InChIKeyAIWUAPPMJALVSW-UHFFFAOYSA-N
XLogP2.44
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene
CID 116790912
4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
CID 159413937
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate
CID 118213600
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
tert-butyl-(3-fluoro-4-nitrophenoxy)-dimethylsilane
CID 90435244
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-nitrophenyl) phenyl sulfate?
The IUPAC name of (3-fluoro-4-nitrophenyl) phenyl sulfate (CID 11289945) is (3-fluoro-4-nitrophenyl) phenyl sulfate.
What is the SMILES notation for (3-fluoro-4-nitrophenyl) phenyl sulfate?
The canonical SMILES for (3-fluoro-4-nitrophenyl) phenyl sulfate is O=[N+]([O-])c1ccc(OS(=O)(=O)Oc2ccccc2)cc1F.
What is the InChIKey of (3-fluoro-4-nitrophenyl) phenyl sulfate?
The InChIKey is AIWUAPPMJALVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO6S/c13-11-8-10(6-7-12(11)14(15)16)20-21(17,18)19-9-4-2-1-3-5-9/h1-8H.
What are the key properties of (3-fluoro-4-nitrophenyl) phenyl sulfate?
(3-fluoro-4-nitrophenyl) phenyl sulfate has a molecular weight of 313.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-nitrophenyl) phenyl sulfate is sourced from PubChem (CID 11289945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).