(2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate

C15H13Cl2NO4S — CID 607723

IUPAC(2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2c(Cl)cc(C)cc2Cl)cc1
InChIInChI=1S/C15H13Cl2NO4S/c1-9-7-13(16)15(14(17)8-9)22-23(20,21)12-5-3-11(4-6-12)18-10(2)19/h3-8H,1-2H3,(H,18,19)
InChIKeyUQAMXTVWNWNHKS-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.03
Rot. Bonds4

About (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate

(2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate (PubChem CID 607723) has the molecular formula C15H13Cl2NO4S and a molecular weight of 374.25 g/mol. Its IUPAC name is (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate
PubChem CID607723
Molecular FormulaC15H13Cl2NO4S
Molecular Weight374.25 g/mol
Exact Mass372.99
IUPAC Name(2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2c(Cl)cc(C)cc2Cl)cc1
InChIInChI=1S/C15H13Cl2NO4S/c1-9-7-13(16)15(14(17)8-9)22-23(20,21)12-5-3-11(4-6-12)18-10(2)19/h3-8H,1-2H3,(H,18,19)
InChIKeyUQAMXTVWNWNHKS-UHFFFAOYSA-N
XLogP4.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.03
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 (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate?
The IUPAC name of (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate (CID 607723) is (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate.
What is the SMILES notation for (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate?
The canonical SMILES for (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2c(Cl)cc(C)cc2Cl)cc1.
What is the InChIKey of (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate?
The InChIKey is UQAMXTVWNWNHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4S/c1-9-7-13(16)15(14(17)8-9)22-23(20,21)12-5-3-11(4-6-12)18-10(2)19/h3-8H,1-2H3,(H,18,19).
What are the key properties of (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate?
(2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate has a molecular weight of 374.25 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-methylphenyl) 4-acetamidobenzenesulfonate is sourced from PubChem (CID 607723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).