(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate

C13H9FN2O7S — CID 35297161

IUPAC(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O7S/c1-8-10(15(17)18)3-2-4-13(8)24(21,22)23-12-7-9(14)5-6-11(12)16(19)20/h2-7H,1H3
InChIKeyDBSDJBAPGZPHFE-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.72
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate

(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35297161) has the molecular formula C13H9FN2O7S and a molecular weight of 356.29 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
PubChem CID35297161
Molecular FormulaC13H9FN2O7S
Molecular Weight356.29 g/mol
Exact Mass356.01
IUPAC Name(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O7S/c1-8-10(15(17)18)3-2-4-13(8)24(21,22)23-12-7-9(14)5-6-11(12)16(19)20/h2-7H,1H3
InChIKeyDBSDJBAPGZPHFE-UHFFFAOYSA-N
XLogP2.72
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
[2-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate (CID 35297161) is (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is DBSDJBAPGZPHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O7S/c1-8-10(15(17)18)3-2-4-13(8)24(21,22)23-12-7-9(14)5-6-11(12)16(19)20/h2-7H,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate?
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 356.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35297161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).