(2-acetamidophenyl) 3,4-difluorobenzenesulfonate

C14H11F2NO4S — CID 26947578

IUPAC(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO4S/c1-9(18)17-13-4-2-3-5-14(13)21-22(19,20)10-6-7-11(15)12(16)8-10/h2-8H,1H3,(H,17,18)
InChIKeyWHBRCDBQXAEHAB-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.69
Rot. Bonds4

About (2-acetamidophenyl) 3,4-difluorobenzenesulfonate

(2-acetamidophenyl) 3,4-difluorobenzenesulfonate (PubChem CID 26947578) has the molecular formula C14H11F2NO4S and a molecular weight of 327.31 g/mol. Its IUPAC name is (2-acetamidophenyl) 3,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
PubChem CID26947578
Molecular FormulaC14H11F2NO4S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Name(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO4S/c1-9(18)17-13-4-2-3-5-14(13)21-22(19,20)10-6-7-11(15)12(16)8-10/h2-8H,1H3,(H,17,18)
InChIKeyWHBRCDBQXAEHAB-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
CID 100820691
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
CID 51178770
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
CID 39792121
N-[2-(2,6-difluorophenoxy)phenyl]acetamide
CID 142846289
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 3,4-difluorobenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 3,4-difluorobenzenesulfonate (CID 26947578) is (2-acetamidophenyl) 3,4-difluorobenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 3,4-difluorobenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 3,4-difluorobenzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2-acetamidophenyl) 3,4-difluorobenzenesulfonate?
The InChIKey is WHBRCDBQXAEHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4S/c1-9(18)17-13-4-2-3-5-14(13)21-22(19,20)10-6-7-11(15)12(16)8-10/h2-8H,1H3,(H,17,18).
What are the key properties of (2-acetamidophenyl) 3,4-difluorobenzenesulfonate?
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate has a molecular weight of 327.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 3,4-difluorobenzenesulfonate is sourced from PubChem (CID 26947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).