ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol

C13H19NO5S — CID 87970462

IUPACethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
SMILESCC.CS(=O)(=O)O.Cc1oc(-c2ccccc2)nc1O
InChIInChI=1S/C10H9NO2.C2H6.CH4O3S/c1-7-9(12)11-10(13-7)8-5-3-2-4-6-8;1-2;1-5(2,3)4/h2-6,12H,1H3;1-2H3;1H3,(H,2,3,4)
InChIKeyMNMFTMHXHAKOAP-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.89
Rot. Bonds1

About ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol

ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol (PubChem CID 87970462) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol.

Molecular Properties

Compound Nameethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
PubChem CID87970462
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
SMILESCC.CS(=O)(=O)O.Cc1oc(-c2ccccc2)nc1O
InChIInChI=1S/C10H9NO2.C2H6.CH4O3S/c1-7-9(12)11-10(13-7)8-5-3-2-4-6-8;1-2;1-5(2,3)4/h2-6,12H,1H3;1-2H3;1H3,(H,2,3,4)
InChIKeyMNMFTMHXHAKOAP-UHFFFAOYSA-N
XLogP2.89
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-phenyl-1,3-oxazol-4-ol
CID 141006928
ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate
CID 91439478
5-methyl-2-methylsulfonyl-4-phenyl-1,3-oxazole
CID 21435665
5-methyl-4-methylsulfanyl-2-phenyl-1,3-oxazole
CID 11694132
N-[1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478344
1-[[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543649
N-[[1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 71684875
4-diphenylphosphoryl-5-methyl-2-phenyl-1,3-oxazole
CID 11078866
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetaldehyde
CID 18984662
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 104517924
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372

Frequently Asked Questions

What is the IUPAC name of ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol?
The IUPAC name of ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol (CID 87970462) is ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol.
What is the SMILES notation for ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol?
The canonical SMILES for ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol is CC.CS(=O)(=O)O.Cc1oc(-c2ccccc2)nc1O.
What is the InChIKey of ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol?
The InChIKey is MNMFTMHXHAKOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C2H6.CH4O3S/c1-7-9(12)11-10(13-7)8-5-3-2-4-6-8;1-2;1-5(2,3)4/h2-6,12H,1H3;1-2H3;1H3,(H,2,3,4).
What are the key properties of ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol?
ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol has a molecular weight of 301.36 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol is sourced from PubChem (CID 87970462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).