[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate

C20H13Cl2NO4S — CID 71957086

IUPAC[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate
SMILESCc1cccc2oc(-c3ccccc3OS(=O)(=O)c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C20H13Cl2NO4S/c1-12-5-4-8-17-19(12)23-20(26-17)14-6-2-3-7-16(14)27-28(24,25)18-10-9-13(21)11-15(18)22/h2-11H,1H3
InChIKeyMPHBTPRHGGVWQW-UHFFFAOYSA-N
MW434.30 g/mol
LogP5.88
Rot. Bonds4

About [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate

[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate (PubChem CID 71957086) has the molecular formula C20H13Cl2NO4S and a molecular weight of 434.30 g/mol. Its IUPAC name is [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate
PubChem CID71957086
Molecular FormulaC20H13Cl2NO4S
Molecular Weight434.30 g/mol
Exact Mass432.99
IUPAC Name[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate
SMILESCc1cccc2oc(-c3ccccc3OS(=O)(=O)c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C20H13Cl2NO4S/c1-12-5-4-8-17-19(12)23-20(26-17)14-6-2-3-7-16(14)27-28(24,25)18-10-9-13(21)11-15(18)22/h2-11H,1H3
InChIKeyMPHBTPRHGGVWQW-UHFFFAOYSA-N
XLogP5.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.30
LogP ≤ 55.88
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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Related Compounds

[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 71957072
[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
CID 83285794
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate
CID 83285585
[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83282588
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83290165
[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 83290167
4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline
CID 54909808
4-chloro-2-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114765012
[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
CID 91635904
(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 39977505
[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
CID 42669691

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate?
The IUPAC name of [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate (CID 71957086) is [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate is Cc1cccc2oc(-c3ccccc3OS(=O)(=O)c3ccc(Cl)cc3Cl)nc12.
What is the InChIKey of [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate?
The InChIKey is MPHBTPRHGGVWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO4S/c1-12-5-4-8-17-19(12)23-20(26-17)14-6-2-3-7-16(14)27-28(24,25)18-10-9-13(21)11-15(18)22/h2-11H,1H3.
What are the key properties of [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate?
[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate has a molecular weight of 434.30 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate is sourced from PubChem (CID 71957086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).