2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite

C16H16NO7S2- — CID 174288290

IUPAC2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
SMILESCS(=O)(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(CCOS(=O)[O-])c1
InChIInChI=1S/C16H17NO7S2/c1-26(21,22)12-4-5-13(11(8-12)6-7-23-25(19)20)15(18)14-9-17-24-16(14)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,20)/p-1
InChIKeyITMIJCRDTCWGPQ-UHFFFAOYSA-M
MW398.44 g/mol
LogP1.54
Rot. Bonds8

About 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite

2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite (PubChem CID 174288290) has the molecular formula C16H16NO7S2- and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite.

Molecular Properties

Compound Name2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
PubChem CID174288290
Molecular FormulaC16H16NO7S2-
Molecular Weight398.44 g/mol
Exact Mass398.04
IUPAC Name2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
SMILESCS(=O)(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(CCOS(=O)[O-])c1
InChIInChI=1S/C16H17NO7S2/c1-26(21,22)12-4-5-13(11(8-12)6-7-23-25(19)20)15(18)14-9-17-24-16(14)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,20)/p-1
InChIKeyITMIJCRDTCWGPQ-UHFFFAOYSA-M
XLogP1.54
TPSA126.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356
[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 150704628
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
CID 174267589
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
CID 54406836
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950291
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite?
The IUPAC name of 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite (CID 174288290) is 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite.
What is the SMILES notation for 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite?
The canonical SMILES for 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite is CS(=O)(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(CCOS(=O)[O-])c1.
What is the InChIKey of 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite?
The InChIKey is ITMIJCRDTCWGPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO7S2/c1-26(21,22)12-4-5-13(11(8-12)6-7-23-25(19)20)15(18)14-9-17-24-16(14)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite?
2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite has a molecular weight of 398.44 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite is sourced from PubChem (CID 174288290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).