[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite

C13H12NO6S- — CID 163906316

IUPAC[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite
SMILESCCOC(=O)Cc1coc(-c2ccc(OS(=O)[O-])cc2)n1
InChIInChI=1S/C13H13NO6S/c1-2-18-12(15)7-10-8-19-13(14-10)9-3-5-11(6-4-9)20-21(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)/p-1
InChIKeyLMVRRNOIESSKMS-UHFFFAOYSA-M
MW310.31 g/mol
LogP1.62
Rot. Bonds6

About [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite

[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite (PubChem CID 163906316) has the molecular formula C13H12NO6S- and a molecular weight of 310.31 g/mol. Its IUPAC name is [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite.

Molecular Properties

Compound Name[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite
PubChem CID163906316
Molecular FormulaC13H12NO6S-
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite
SMILESCCOC(=O)Cc1coc(-c2ccc(OS(=O)[O-])cc2)n1
InChIInChI=1S/C13H13NO6S/c1-2-18-12(15)7-10-8-19-13(14-10)9-3-5-11(6-4-9)20-21(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)/p-1
InChIKeyLMVRRNOIESSKMS-UHFFFAOYSA-M
XLogP1.62
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 15567335
[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite
CID 69110834
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl butanoate
CID 55537653
ethyl 3,3-dimethyl-5-(2-phenyl-1,3-oxazol-4-yl)pentanoate
CID 160527947
3-(4-chlorophenoxy)propyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55568894
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449308
N-(4-ethoxyphenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 34802338
ethyl 2-[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 58334161
ethyl N-[3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylamino]-3-oxopropyl]carbamate
CID 51105748
ethyl 4-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]butanoate
CID 111591361
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449171

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite?
The IUPAC name of [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite (CID 163906316) is [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite.
What is the SMILES notation for [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite?
The canonical SMILES for [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite is CCOC(=O)Cc1coc(-c2ccc(OS(=O)[O-])cc2)n1.
What is the InChIKey of [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite?
The InChIKey is LMVRRNOIESSKMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO6S/c1-2-18-12(15)7-10-8-19-13(14-10)9-3-5-11(6-4-9)20-21(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)/p-1.
What are the key properties of [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite?
[4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite has a molecular weight of 310.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-ethoxy-2-oxoethyl)-1,3-oxazol-2-yl]phenyl] sulfite is sourced from PubChem (CID 163906316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).