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

C5H6ClNO4S — CID 59457456

IUPAC(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(Cl)n1
InChIInChI=1S/C5H6ClNO4S/c1-12(8,9)11-3-4-2-10-5(6)7-4/h2H,3H2,1H3
InChIKeyJLYQBZNRRFVELD-UHFFFAOYSA-N
MW211.63 g/mol
LogP0.80
Rot. Bonds3

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

(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate (PubChem CID 59457456) has the molecular formula C5H6ClNO4S and a molecular weight of 211.63 g/mol. Its IUPAC name is (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
PubChem CID59457456
Molecular FormulaC5H6ClNO4S
Molecular Weight211.63 g/mol
Exact Mass210.97
IUPAC Name(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(Cl)n1
InChIInChI=1S/C5H6ClNO4S/c1-12(8,9)11-3-4-2-10-5(6)7-4/h2H,3H2,1H3
InChIKeyJLYQBZNRRFVELD-UHFFFAOYSA-N
XLogP0.80
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.63
LogP ≤ 50.80
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-(1,1-Difluoroethyl)oxazol-4-yl)methyl methanesulfonate
CID 87280182
(2-Chlorooxazol-4-YL)methanol
CID 11378512
1,3-Oxazol-4-ylmethyl methanesulfonate
CID 57771124
Methanesulphonic acid 2-methyloxazol-4-ylmethyl ester
CID 86596672
Methanesulfonic acid;(2-methyl-1,3-oxazol-4-yl)methanol
CID 88328627
(2-(Methoxymethyl)oxazol-4-yl)methyl methanesulfonate
CID 88532299
2-Chloro-4-(ethylperoxymethyl)-1,3-oxazole
CID 88583887
(2-Methylsulfonyl-1,3-oxazol-4-yl)methanol
CID 88991747
1,3-Oxazol-4-ylmethyl methanesulfonate;hydrochloride
CID 118140173
(2-Chloro-1,3-oxazol-4-yl)methanol;ethane
CID 143299929
2-Chloro-4-(methoxymethyl)-1,3-oxazole
CID 143299986
(2-Chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
CID 167572754

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
The IUPAC name of (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate (CID 59457456) is (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate is CS(=O)(=O)OCc1coc(Cl)n1.
What is the InChIKey of (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
The InChIKey is JLYQBZNRRFVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO4S/c1-12(8,9)11-3-4-2-10-5(6)7-4/h2H,3H2,1H3.
What are the key properties of (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate has a molecular weight of 211.63 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate is sourced from PubChem (CID 59457456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).