[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate

C16H15NO4S — CID 42669691

IUPAC[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C16H15NO4S/c1-3-22(18,19)21-14-7-5-4-6-12(14)16-17-13-10-11(2)8-9-15(13)20-16/h4-10H,3H2,1-2H3
InChIKeyYRPFYVYNHNFWKK-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.53
Rot. Bonds4

About [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate

[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate (PubChem CID 42669691) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
PubChem CID42669691
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C16H15NO4S/c1-3-22(18,19)21-14-7-5-4-6-12(14)16-17-13-10-11(2)8-9-15(13)20-16/h4-10H,3H2,1-2H3
InChIKeyYRPFYVYNHNFWKK-UHFFFAOYSA-N
XLogP3.53
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.53
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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Related Compounds

5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83282588
[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
CID 97033546
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
CID 91635904
[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 71957072
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
2-(3-ethylsulfonyl-4-pyridinyl)-5-methyl-1,3-benzoxazole
CID 58148146
[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
CID 83285794
N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 4089024
2-chloro-6-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 107051373

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate?
The IUPAC name of [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate (CID 42669691) is [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate.
What is the SMILES notation for [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate?
The canonical SMILES for [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccccc1-c1nc2cc(C)ccc2o1.
What is the InChIKey of [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate?
The InChIKey is YRPFYVYNHNFWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-3-22(18,19)21-14-7-5-4-6-12(14)16-17-13-10-11(2)8-9-15(13)20-16/h4-10H,3H2,1-2H3.
What are the key properties of [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate?
[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate has a molecular weight of 317.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate is sourced from PubChem (CID 42669691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).