[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate

C21H15Cl2NO6S2 — CID 83282588

IUPAC[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccccc3OS(=O)(=O)c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C21H15Cl2NO6S2/c1-2-31(25,26)13-10-11-18-16(12-13)24-21(29-18)14-6-3-4-8-17(14)30-32(27,28)19-9-5-7-15(22)20(19)23/h3-12H,2H2,1H3
InChIKeyCTWWGKBYIFRXMF-UHFFFAOYSA-N
MW512.39 g/mol
LogP5.36
Rot. Bonds6

About [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate

[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (PubChem CID 83282588) has the molecular formula C21H15Cl2NO6S2 and a molecular weight of 512.39 g/mol. Its IUPAC name is [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
PubChem CID83282588
Molecular FormulaC21H15Cl2NO6S2
Molecular Weight512.39 g/mol
Exact Mass510.97
IUPAC Name[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccccc3OS(=O)(=O)c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C21H15Cl2NO6S2/c1-2-31(25,26)13-10-11-18-16(12-13)24-21(29-18)14-6-3-4-8-17(14)30-32(27,28)19-9-5-7-15(22)20(19)23/h3-12H,2H2,1H3
InChIKeyCTWWGKBYIFRXMF-UHFFFAOYSA-N
XLogP5.36
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The IUPAC name of [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (CID 83282588) is [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The canonical SMILES for [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is CCS(=O)(=O)c1ccc2oc(-c3ccccc3OS(=O)(=O)c3cccc(Cl)c3Cl)nc2c1.
What is the InChIKey of [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The InChIKey is CTWWGKBYIFRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO6S2/c1-2-31(25,26)13-10-11-18-16(12-13)24-21(29-18)14-6-3-4-8-17(14)30-32(27,28)19-9-5-7-15(22)20(19)23/h3-12H,2H2,1H3.
What are the key properties of [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate has a molecular weight of 512.39 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 83282588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).