(2,4-difluorophenyl) 4-acetamidobenzenesulfonate

C14H11F2NO4S — CID 51178770

IUPAC(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C14H11F2NO4S/c1-9(18)17-11-3-5-12(6-4-11)22(19,20)21-14-7-2-10(15)8-13(14)16/h2-8H,1H3,(H,17,18)
InChIKeySRARZPFQLMOERG-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.69
Rot. Bonds4

About (2,4-difluorophenyl) 4-acetamidobenzenesulfonate

(2,4-difluorophenyl) 4-acetamidobenzenesulfonate (PubChem CID 51178770) has the molecular formula C14H11F2NO4S and a molecular weight of 327.31 g/mol. Its IUPAC name is (2,4-difluorophenyl) 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
PubChem CID51178770
Molecular FormulaC14H11F2NO4S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Name(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C14H11F2NO4S/c1-9(18)17-11-3-5-12(6-4-11)22(19,20)21-14-7-2-10(15)8-13(14)16/h2-8H,1H3,(H,17,18)
InChIKeySRARZPFQLMOERG-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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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 4-acetamidobenzenesulfonate?
The IUPAC name of (2,4-difluorophenyl) 4-acetamidobenzenesulfonate (CID 51178770) is (2,4-difluorophenyl) 4-acetamidobenzenesulfonate.
What is the SMILES notation for (2,4-difluorophenyl) 4-acetamidobenzenesulfonate?
The canonical SMILES for (2,4-difluorophenyl) 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(F)cc2F)cc1.
What is the InChIKey of (2,4-difluorophenyl) 4-acetamidobenzenesulfonate?
The InChIKey is SRARZPFQLMOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4S/c1-9(18)17-11-3-5-12(6-4-11)22(19,20)21-14-7-2-10(15)8-13(14)16/h2-8H,1H3,(H,17,18).
What are the key properties of (2,4-difluorophenyl) 4-acetamidobenzenesulfonate?
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate 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 (2,4-difluorophenyl) 4-acetamidobenzenesulfonate is sourced from PubChem (CID 51178770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).