[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate

C20H12Cl3NO4S — CID 83285794

IUPAC[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C20H12Cl3NO4S/c1-11-2-5-17(28-29(25,26)19-7-4-12(21)9-15(19)23)14(8-11)20-24-16-10-13(22)3-6-18(16)27-20/h2-10H,1H3
InChIKeyWIDCXUAMZQZHRN-UHFFFAOYSA-N
MW468.75 g/mol
LogP6.53
Rot. Bonds4

About [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate

[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate (PubChem CID 83285794) has the molecular formula C20H12Cl3NO4S and a molecular weight of 468.75 g/mol. Its IUPAC name is [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
PubChem CID83285794
Molecular FormulaC20H12Cl3NO4S
Molecular Weight468.75 g/mol
Exact Mass466.96
IUPAC Name[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C20H12Cl3NO4S/c1-11-2-5-17(28-29(25,26)19-7-4-12(21)9-15(19)23)14(8-11)20-24-16-10-13(22)3-6-18(16)27-20/h2-10H,1H3
InChIKeyWIDCXUAMZQZHRN-UHFFFAOYSA-N
XLogP6.53
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate?
The IUPAC name of [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate (CID 83285794) is [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2Cl)c(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate?
The InChIKey is WIDCXUAMZQZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3NO4S/c1-11-2-5-17(28-29(25,26)19-7-4-12(21)9-15(19)23)14(8-11)20-24-16-10-13(22)3-6-18(16)27-20/h2-10H,1H3.
What are the key properties of [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate?
[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate has a molecular weight of 468.75 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83285794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).