(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate

C14H10FNO6S — CID 26949045

IUPAC(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10FNO6S/c1-9(17)10-2-5-12(6-3-10)23(20,21)22-14-8-11(15)4-7-13(14)16(18)19/h2-8H,1H3
InChIKeyGKOKMRCZHAMPDT-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.70
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate

(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate (PubChem CID 26949045) has the molecular formula C14H10FNO6S and a molecular weight of 339.30 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
PubChem CID26949045
Molecular FormulaC14H10FNO6S
Molecular Weight339.30 g/mol
Exact Mass339.02
IUPAC Name(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10FNO6S/c1-9(17)10-2-5-12(6-3-10)23(20,21)22-14-8-11(15)4-7-13(14)16(18)19/h2-8H,1H3
InChIKeyGKOKMRCZHAMPDT-UHFFFAOYSA-N
XLogP2.70
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.70
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
CID 26527751
1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
CID 26949061
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
CID 46807919
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate (CID 26949045) is (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate is CC(=O)c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate?
The InChIKey is GKOKMRCZHAMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO6S/c1-9(17)10-2-5-12(6-3-10)23(20,21)22-14-8-11(15)4-7-13(14)16(18)19/h2-8H,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate?
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate has a molecular weight of 339.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate is sourced from PubChem (CID 26949045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).