(4-fluoro-3-nitrophenyl) methanesulfonate

C7H6FNO5S — CID 134128564

IUPAC(4-fluoro-3-nitrophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H6FNO5S/c1-15(12,13)14-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKeyMVDUKSREZAXNJK-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.07
Rot. Bonds3

About (4-fluoro-3-nitrophenyl) methanesulfonate

(4-fluoro-3-nitrophenyl) methanesulfonate (PubChem CID 134128564) has the molecular formula C7H6FNO5S and a molecular weight of 235.19 g/mol. Its IUPAC name is (4-fluoro-3-nitrophenyl) methanesulfonate.

Molecular Properties

Compound Name(4-fluoro-3-nitrophenyl) methanesulfonate
PubChem CID134128564
Molecular FormulaC7H6FNO5S
Molecular Weight235.19 g/mol
Exact Mass235.00
IUPAC Name(4-fluoro-3-nitrophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H6FNO5S/c1-15(12,13)14-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKeyMVDUKSREZAXNJK-UHFFFAOYSA-N
XLogP1.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
(3-fluoro-4-nitrophenyl) phenyl sulfate
CID 11289945
[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
CID 23131635
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate
CID 91322656
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane
CID 125455811
4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 18921407
1,4-difluoro-2,5-dinitrobenzene
CID 14951568

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-nitrophenyl) methanesulfonate?
The IUPAC name of (4-fluoro-3-nitrophenyl) methanesulfonate (CID 134128564) is (4-fluoro-3-nitrophenyl) methanesulfonate.
What is the SMILES notation for (4-fluoro-3-nitrophenyl) methanesulfonate?
The canonical SMILES for (4-fluoro-3-nitrophenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (4-fluoro-3-nitrophenyl) methanesulfonate?
The InChIKey is MVDUKSREZAXNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO5S/c1-15(12,13)14-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3.
What are the key properties of (4-fluoro-3-nitrophenyl) methanesulfonate?
(4-fluoro-3-nitrophenyl) methanesulfonate has a molecular weight of 235.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-nitrophenyl) methanesulfonate is sourced from PubChem (CID 134128564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).