[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite

C15H11F3NO5S- — CID 174323356

IUPAC[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
SMILESO=C(c1ccc(C(F)(F)F)cc1COS(=O)[O-])c1cnoc1C1CC1
InChIInChI=1S/C15H12F3NO5S/c16-15(17,18)10-3-4-11(9(5-10)7-23-25(21)22)13(20)12-6-19-24-14(12)8-1-2-8/h3-6,8H,1-2,7H2,(H,21,22)/p-1
InChIKeyCHIMSTQEKXPCOE-UHFFFAOYSA-M
MW374.32 g/mol
LogP3.11
Rot. Bonds6

About [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite

[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite (PubChem CID 174323356) has the molecular formula C15H11F3NO5S- and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite.

Molecular Properties

Compound Name[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
PubChem CID174323356
Molecular FormulaC15H11F3NO5S-
Molecular Weight374.32 g/mol
Exact Mass374.03
IUPAC Name[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
SMILESO=C(c1ccc(C(F)(F)F)cc1COS(=O)[O-])c1cnoc1C1CC1
InChIInChI=1S/C15H12F3NO5S/c16-15(17,18)10-3-4-11(9(5-10)7-23-25(21)22)13(20)12-6-19-24-14(12)8-1-2-8/h3-6,8H,1-2,7H2,(H,21,22)/p-1
InChIKeyCHIMSTQEKXPCOE-UHFFFAOYSA-M
XLogP3.11
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
CID 174288290
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
CID 54406836
[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 150704628
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
CID 174267589
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174312689
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanone
CID 18950263
[2-[(4-chlorophenyl)methyl]-4-fluorophenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67718573
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
[2-chloro-4-(difluoromethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54224083
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone
CID 54557923
[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-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite?
The IUPAC name of [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite (CID 174323356) is [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite.
What is the SMILES notation for [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite?
The canonical SMILES for [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite is O=C(c1ccc(C(F)(F)F)cc1COS(=O)[O-])c1cnoc1C1CC1.
What is the InChIKey of [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite?
The InChIKey is CHIMSTQEKXPCOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3NO5S/c16-15(17,18)10-3-4-11(9(5-10)7-23-25(21)22)13(20)12-6-19-24-14(12)8-1-2-8/h3-6,8H,1-2,7H2,(H,21,22)/p-1.
What are the key properties of [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite?
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite has a molecular weight of 374.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite is sourced from PubChem (CID 174323356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).