(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate

C21H17NO4S — CID 110504445

IUPAC(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccc4)oc3c2)cc1C
InChIInChI=1S/C21H17NO4S/c1-14-8-10-18(12-15(14)2)27(23,24)26-17-9-11-19-20(13-17)25-21(22-19)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyZWBNGDFOUCCPQS-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.88
Rot. Bonds4

About (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate

(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate (PubChem CID 110504445) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
PubChem CID110504445
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccc4)oc3c2)cc1C
InChIInChI=1S/C21H17NO4S/c1-14-8-10-18(12-15(14)2)27(23,24)26-17-9-11-19-20(13-17)25-21(22-19)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyZWBNGDFOUCCPQS-UHFFFAOYSA-N
XLogP4.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.88
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-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
CID 110504488
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
2-(2-methylphenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358041
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013
6-methoxy-2-(3-methylphenyl)-1,3-benzoxazole
CID 135041335
(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
CID 110494619
(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
CID 110494685
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzenesulfonamide
CID 3371014

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate (CID 110504445) is (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccc4)oc3c2)cc1C.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate?
The InChIKey is ZWBNGDFOUCCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-14-8-10-18(12-15(14)2)27(23,24)26-17-9-11-19-20(13-17)25-21(22-19)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate?
(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate has a molecular weight of 379.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 110504445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).