(S)-(5-Methoxy-1,3-Oxathiolan-2-yl)methyl Benzoate - CAS 139253-83-1

Catalog:	BB076864
Product Name:	(S)-(5-Methoxy-1,3-Oxathiolan-2-yl)methyl Benzoate
CAS:	139253-83-1
Synonyms:	benzoic acid; (5-methoxy-1,3-oxathiolan-2-yl)methanol; (S)-(5-Methoxy-1,3-Oxathiolan-2-yl)methyl Benzoate; 1,3-Oxathiolane-2-methanol, 5-methoxy-, benzoate; Benzoic acid--(5-methoxy-1,3-oxathiolan-2-yl)methanol (1/1)

Technical Data

IUPAC Name:	benzoic acid(5-methoxy-1,3-oxathiolan-2-yl)methanol
Description:	(S)-(5-Methoxy-1,3-Oxathiolan-2-yl)methyl Benzoate is an intermediate used in the synthesis of antiviral nucleosides.
Molecular Weight:	254.3
Molecular Formula:	C12H14O4S
Canonical SMILES:	COC1CSC(O1)CO.C1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C7H6O2.C5H10O3S/c8-7(9)6-4-2-1-3-5-61-7-4-3-9-5(2-6)8-4/h1-5H,(H,8,9)4-6H,2-3H2,1H3
InChI Key:	JMWHUFCOQFVWBX-UHFFFAOYSA-N
Solubility:	Chloroform, DCM, DMSO, Methanol
Appearance:	Colourless Oil
References:	Du, Jinfa, Synthetic. Commun., 34, 1925 (2004).

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	272.07184478
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	272.07184478
Rotatable Bond Count:	3
Topological Polar Surface Area:	101Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0