[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid

C15H11ClF3NO4S — CID 174312689

IUPAC[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESO=C(c1cnoc1C1CC1)c1ccc(C(F)(F)F)c(Cl)c1CS(=O)O
InChIInChI=1S/C15H11ClF3NO4S/c16-12-10(6-25(22)23)8(3-4-11(12)15(17,18)19)13(21)9-5-20-24-14(9)7-1-2-7/h3-5,7H,1-2,6H2,(H,22,23)
InChIKeyMIWVFGGVAIEKRG-UHFFFAOYSA-N
MW393.77 g/mol
LogP4.18
Rot. Bonds5

About [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid

[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid (PubChem CID 174312689) has the molecular formula C15H11ClF3NO4S and a molecular weight of 393.77 g/mol. Its IUPAC name is [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
PubChem CID174312689
Molecular FormulaC15H11ClF3NO4S
Molecular Weight393.77 g/mol
Exact Mass393.00
IUPAC Name[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESO=C(c1cnoc1C1CC1)c1ccc(C(F)(F)F)c(Cl)c1CS(=O)O
InChIInChI=1S/C15H11ClF3NO4S/c16-12-10(6-25(22)23)8(3-4-11(12)15(17,18)19)13(21)9-5-20-24-14(9)7-1-2-7/h3-5,7H,1-2,6H2,(H,22,23)
InChIKeyMIWVFGGVAIEKRG-UHFFFAOYSA-N
XLogP4.18
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid (CID 174312689) is [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid is O=C(c1cnoc1C1CC1)c1ccc(C(F)(F)F)c(Cl)c1CS(=O)O.
What is the InChIKey of [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The InChIKey is MIWVFGGVAIEKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4S/c16-12-10(6-25(22)23)8(3-4-11(12)15(17,18)19)13(21)9-5-20-24-14(9)7-1-2-7/h3-5,7H,1-2,6H2,(H,22,23).
What are the key properties of [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid has a molecular weight of 393.77 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174312689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).