[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid

C11H9Cl2NO4S — CID 174344042

IUPAC[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid
SMILESO=C(Cl)c1ccc(CS(=O)O)c(C2=NOCC2)c1Cl
InChIInChI=1S/C11H9Cl2NO4S/c12-10-7(11(13)15)2-1-6(5-19(16)17)9(10)8-3-4-18-14-8/h1-2H,3-5H2,(H,16,17)
InChIKeyXKZFAIYKOLBOER-UHFFFAOYSA-N
MW322.17 g/mol
LogP2.57
Rot. Bonds4

About [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid

[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid (PubChem CID 174344042) has the molecular formula C11H9Cl2NO4S and a molecular weight of 322.17 g/mol. Its IUPAC name is [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid
PubChem CID174344042
Molecular FormulaC11H9Cl2NO4S
Molecular Weight322.17 g/mol
Exact Mass320.96
IUPAC Name[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid
SMILESO=C(Cl)c1ccc(CS(=O)O)c(C2=NOCC2)c1Cl
InChIInChI=1S/C11H9Cl2NO4S/c12-10-7(11(13)15)2-1-6(5-19(16)17)9(10)8-3-4-18-14-8/h1-2H,3-5H2,(H,16,17)
InChIKeyXKZFAIYKOLBOER-UHFFFAOYSA-N
XLogP2.57
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid (CID 174344042) is [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid is O=C(Cl)c1ccc(CS(=O)O)c(C2=NOCC2)c1Cl.
What is the InChIKey of [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
The InChIKey is XKZFAIYKOLBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO4S/c12-10-7(11(13)15)2-1-6(5-19(16)17)9(10)8-3-4-18-14-8/h1-2H,3-5H2,(H,16,17).
What are the key properties of [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid has a molecular weight of 322.17 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174344042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).