(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid

C8H7F2NO4S — CID 174510891

IUPAC(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid
SMILES[H]/N=C(\OCS(=O)(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C8H7F2NO4S/c9-6-2-1-5(3-7(6)10)8(11)15-4-16(12,13)14/h1-3,11H,4H2,(H,12,13,14)/b11-8-
InChIKeyZLVQZVOQUBTVRB-FLIBITNWSA-N
MW251.21 g/mol
LogP1.15
Rot. Bonds3

About (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid

(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid (PubChem CID 174510891) has the molecular formula C8H7F2NO4S and a molecular weight of 251.21 g/mol. Its IUPAC name is (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid.

Molecular Properties

Compound Name(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid
PubChem CID174510891
Molecular FormulaC8H7F2NO4S
Molecular Weight251.21 g/mol
Exact Mass251.01
IUPAC Name(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid
SMILES[H]/N=C(\OCS(=O)(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C8H7F2NO4S/c9-6-2-1-5(3-7(6)10)8(11)15-4-16(12,13)14/h1-3,11H,4H2,(H,12,13,14)/b11-8-
InChIKeyZLVQZVOQUBTVRB-FLIBITNWSA-N
XLogP1.15
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245
ethyl 3-chloro-4-fluorobenzenecarboximidate chloride
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CID 91931208
ethyl 4-methyl-3-nitrosobenzenecarboximidate
CID 88896506
1-[2-(3,4-difluorophenyl)-2-iminoethyl]-3-methylpyridin-2-one
CID 121275578
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
4-(3,4-difluorophenyl)benzenecarboximidamide
CID 15114042
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid?
The IUPAC name of (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid (CID 174510891) is (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid.
What is the SMILES notation for (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid?
The canonical SMILES for (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid is [H]/N=C(\OCS(=O)(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid?
The InChIKey is ZLVQZVOQUBTVRB-FLIBITNWSA-N. The full InChI is InChI=1S/C8H7F2NO4S/c9-6-2-1-5(3-7(6)10)8(11)15-4-16(12,13)14/h1-3,11H,4H2,(H,12,13,14)/b11-8-.
What are the key properties of (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid?
(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid has a molecular weight of 251.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid is sourced from PubChem (CID 174510891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).