(2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate

C15H14BrNO4S — CID 2802679

IUPAC(2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2Br)cc1
InChIInChI=1S/C15H14BrNO4S/c1-10-3-8-15(14(16)9-10)21-22(19,20)13-6-4-12(5-7-13)17-11(2)18/h3-9H,1-2H3,(H,17,18)
InChIKeyONGPIZAZWXYXRJ-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.48
Rot. Bonds4

About (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate

(2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate (PubChem CID 2802679) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate
PubChem CID2802679
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name(2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2Br)cc1
InChIInChI=1S/C15H14BrNO4S/c1-10-3-8-15(14(16)9-10)21-22(19,20)13-6-4-12(5-7-13)17-11(2)18/h3-9H,1-2H3,(H,17,18)
InChIKeyONGPIZAZWXYXRJ-UHFFFAOYSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.48
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-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate?
The IUPAC name of (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate (CID 2802679) is (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate?
The canonical SMILES for (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2Br)cc1.
What is the InChIKey of (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate?
The InChIKey is ONGPIZAZWXYXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-10-3-8-15(14(16)9-10)21-22(19,20)13-6-4-12(5-7-13)17-11(2)18/h3-9H,1-2H3,(H,17,18).
What are the key properties of (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate?
(2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate has a molecular weight of 384.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2802679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).