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

C12H11Cl2NO4S — CID 174343557

IUPAC[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid
SMILESCC1CC(c2c(CS(=O)O)ccc(C(=O)Cl)c2Cl)=NO1
InChIInChI=1S/C12H11Cl2NO4S/c1-6-4-9(15-19-6)10-7(5-20(17)18)2-3-8(11(10)13)12(14)16/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyZXUCDTYKWNYBFH-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.95
Rot. Bonds4

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

[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid (PubChem CID 174343557) has the molecular formula C12H11Cl2NO4S and a molecular weight of 336.20 g/mol. Its IUPAC name is [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid
PubChem CID174343557
Molecular FormulaC12H11Cl2NO4S
Molecular Weight336.20 g/mol
Exact Mass334.98
IUPAC Name[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid
SMILESCC1CC(c2c(CS(=O)O)ccc(C(=O)Cl)c2Cl)=NO1
InChIInChI=1S/C12H11Cl2NO4S/c1-6-4-9(15-19-6)10-7(5-20(17)18)2-3-8(11(10)13)12(14)16/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyZXUCDTYKWNYBFH-UHFFFAOYSA-N
XLogP2.95
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.95
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-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid (CID 174343557) is [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid is CC1CC(c2c(CS(=O)O)ccc(C(=O)Cl)c2Cl)=NO1.
What is the InChIKey of [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
The InChIKey is ZXUCDTYKWNYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4S/c1-6-4-9(15-19-6)10-7(5-20(17)18)2-3-8(11(10)13)12(14)16/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid?
[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid has a molecular weight of 336.20 g/mol, XLogP of 2.95, 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-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174343557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).