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

C11H8Cl2NO4S- — CID 174344041

IUPAC[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate
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)/p-1
InChIKeyXKZFAIYKOLBOER-UHFFFAOYSA-M
MW321.16 g/mol
LogP2.22
Rot. Bonds4

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

[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate (PubChem CID 174344041) has the molecular formula C11H8Cl2NO4S- and a molecular weight of 321.16 g/mol. Its IUPAC name is [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate
PubChem CID174344041
Molecular FormulaC11H8Cl2NO4S-
Molecular Weight321.16 g/mol
Exact Mass319.96
IUPAC Name[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate
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)/p-1
InChIKeyXKZFAIYKOLBOER-UHFFFAOYSA-M
XLogP2.22
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]methanesulfinate?
The IUPAC name of [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate (CID 174344041) is [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is XKZFAIYKOLBOER-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate?
[4-carbonochloridoyl-3-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate has a molecular weight of 321.16 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]methanesulfinate is sourced from PubChem (CID 174344041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).