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

C12H10Cl2NO4S- — CID 174343556

IUPAC[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate
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)/p-1
InChIKeyZXUCDTYKWNYBFH-UHFFFAOYSA-M
MW335.19 g/mol
LogP2.61
Rot. Bonds4

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

[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate (PubChem CID 174343556) has the molecular formula C12H10Cl2NO4S- and a molecular weight of 335.19 g/mol. Its IUPAC name is [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate
PubChem CID174343556
Molecular FormulaC12H10Cl2NO4S-
Molecular Weight335.19 g/mol
Exact Mass333.97
IUPAC Name[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate
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)/p-1
InChIKeyZXUCDTYKWNYBFH-UHFFFAOYSA-M
XLogP2.61
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.61
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-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate?
The IUPAC name of [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate (CID 174343556) is [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is ZXUCDTYKWNYBFH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate?
[4-carbonochloridoyl-3-chloro-2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate has a molecular weight of 335.19 g/mol, XLogP of 2.61, 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-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174343556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).