[4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate

C14H10Cl3NO4S — CID 1098484

IUPAC[4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C14H10Cl3NO4S/c1-8(19)22-14-10(15)7-11(12(16)13(14)17)18-23(20,21)9-5-3-2-4-6-9/h2-7,18H,1H3
InChIKeyBMLJKKNHHWMGTG-UHFFFAOYSA-N
MW394.66 g/mol
LogP4.37
Rot. Bonds4

About [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate

[4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate (PubChem CID 1098484) has the molecular formula C14H10Cl3NO4S and a molecular weight of 394.66 g/mol. Its IUPAC name is [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate
PubChem CID1098484
Molecular FormulaC14H10Cl3NO4S
Molecular Weight394.66 g/mol
Exact Mass392.94
IUPAC Name[4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C14H10Cl3NO4S/c1-8(19)22-14-10(15)7-11(12(16)13(14)17)18-23(20,21)9-5-3-2-4-6-9/h2-7,18H,1H3
InChIKeyBMLJKKNHHWMGTG-UHFFFAOYSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate?
The IUPAC name of [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate (CID 1098484) is [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate.
What is the SMILES notation for [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate?
The canonical SMILES for [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate is CC(=O)Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c(Cl)c1Cl.
What is the InChIKey of [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate?
The InChIKey is BMLJKKNHHWMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO4S/c1-8(19)22-14-10(15)7-11(12(16)13(14)17)18-23(20,21)9-5-3-2-4-6-9/h2-7,18H,1H3.
What are the key properties of [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate?
[4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate has a molecular weight of 394.66 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonamido)-2,3,6-trichlorophenyl] acetate is sourced from PubChem (CID 1098484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).