(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate

C15H14FNO4S — CID 39845763

IUPAC(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H14FNO4S/c1-10-9-12(7-8-13(10)16)22(19,20)21-15-6-4-3-5-14(15)17-11(2)18/h3-9H,1-2H3,(H,17,18)
InChIKeyAORUGRGBNYZKIO-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.86
Rot. Bonds4

About (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate

(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate (PubChem CID 39845763) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
PubChem CID39845763
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Name(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H14FNO4S/c1-10-9-12(7-8-13(10)16)22(19,20)21-15-6-4-3-5-14(15)17-11(2)18/h3-9H,1-2H3,(H,17,18)
InChIKeyAORUGRGBNYZKIO-UHFFFAOYSA-N
XLogP2.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.86
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) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
CID 100820691
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
CID 51178770
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
CID 39792121

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate (CID 39845763) is (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate?
The InChIKey is AORUGRGBNYZKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-10-9-12(7-8-13(10)16)22(19,20)21-15-6-4-3-5-14(15)17-11(2)18/h3-9H,1-2H3,(H,17,18).
What are the key properties of (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate?
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate has a molecular weight of 323.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate is sourced from PubChem (CID 39845763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).