3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride

C12H13ClN2O4S — CID 82909945

IUPAC3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
SMILESCc1noc(COc2c(C)cc(S(=O)(=O)Cl)cc2C)n1
InChIInChI=1S/C12H13ClN2O4S/c1-7-4-10(20(13,16)17)5-8(2)12(7)18-6-11-14-9(3)15-19-11/h4-5H,6H2,1-3H3
InChIKeyDKFWKIIHICEGNM-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.50
Rot. Bonds4

About 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride

3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82909945) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
PubChem CID82909945
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
SMILESCc1noc(COc2c(C)cc(S(=O)(=O)Cl)cc2C)n1
InChIInChI=1S/C12H13ClN2O4S/c1-7-4-10(20(13,16)17)5-8(2)12(7)18-6-11-14-9(3)15-19-11/h4-5H,6H2,1-3H3
InChIKeyDKFWKIIHICEGNM-UHFFFAOYSA-N
XLogP2.50
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride (CID 82909945) is 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride is Cc1noc(COc2c(C)cc(S(=O)(=O)Cl)cc2C)n1.
What is the InChIKey of 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is DKFWKIIHICEGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-7-4-10(20(13,16)17)5-8(2)12(7)18-6-11-14-9(3)15-19-11/h4-5H,6H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride?
3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 316.77 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82909945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).