(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate

C6H9NO4S — CID 86596672

IUPAC(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate
SMILESCc1nc(COS(C)(=O)=O)co1
InChIInChI=1S/C6H9NO4S/c1-5-7-6(3-10-5)4-11-12(2,8)9/h3H,4H2,1-2H3
InChIKeyNFVCOVXPRVVPQR-UHFFFAOYSA-N
MW191.21 g/mol
LogP0.46
Rot. Bonds3

About (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate

(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate (PubChem CID 86596672) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate
PubChem CID86596672
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate
SMILESCc1nc(COS(C)(=O)=O)co1
InChIInChI=1S/C6H9NO4S/c1-5-7-6(3-10-5)4-11-12(2,8)9/h3H,4H2,1-2H3
InChIKeyNFVCOVXPRVVPQR-UHFFFAOYSA-N
XLogP0.46
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate?
The IUPAC name of (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate (CID 86596672) is (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate?
The canonical SMILES for (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate is Cc1nc(COS(C)(=O)=O)co1.
What is the InChIKey of (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate?
The InChIKey is NFVCOVXPRVVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c1-5-7-6(3-10-5)4-11-12(2,8)9/h3H,4H2,1-2H3.
What are the key properties of (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate?
(2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate has a molecular weight of 191.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-oxazol-4-yl)methyl methanesulfonate is sourced from PubChem (CID 86596672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).