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

C9H10Cl2N2O6S — CID 167572754

IUPAC(2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(Cl)n1.OCc1coc(Cl)n1
InChIInChI=1S/C5H6ClNO4S.C4H4ClNO2/c1-12(8,9)11-3-4-2-10-5(6)7-4;5-4-6-3(1-7)2-8-4/h2H,3H2,1H3;2,7H,1H2
InChIKeyGCZAZCPDKDBTPL-UHFFFAOYSA-N
MW345.16 g/mol
LogP1.62
Rot. Bonds4

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

(2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate (PubChem CID 167572754) has the molecular formula C9H10Cl2N2O6S and a molecular weight of 345.16 g/mol. Its IUPAC name is (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
PubChem CID167572754
Molecular FormulaC9H10Cl2N2O6S
Molecular Weight345.16 g/mol
Exact Mass343.96
IUPAC Name(2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1coc(Cl)n1.OCc1coc(Cl)n1
InChIInChI=1S/C5H6ClNO4S.C4H4ClNO2/c1-12(8,9)11-3-4-2-10-5(6)7-4;5-4-6-3(1-7)2-8-4/h2H,3H2,1H3;2,7H,1H2
InChIKeyGCZAZCPDKDBTPL-UHFFFAOYSA-N
XLogP1.62
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
The IUPAC name of (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate (CID 167572754) is (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate is CS(=O)(=O)OCc1coc(Cl)n1.OCc1coc(Cl)n1.
What is the InChIKey of (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
The InChIKey is GCZAZCPDKDBTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO4S.C4H4ClNO2/c1-12(8,9)11-3-4-2-10-5(6)7-4;5-4-6-3(1-7)2-8-4/h2H,3H2,1H3;2,7H,1H2.
What are the key properties of (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate?
(2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate has a molecular weight of 345.16 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-oxazol-4-yl)methanol;(2-chloro-1,3-oxazol-4-yl)methyl methanesulfonate is sourced from PubChem (CID 167572754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).