(1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate

C15H22NO5S- — CID 91929423

IUPAC(1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate
SMILESCCO/C([O-])=N/S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C15H23NO5S/c1-6-20-15(17)16-22(18,19)21-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H,16,17)/p-1
InChIKeyKMVORWYAUZSUNL-UHFFFAOYSA-M
MW328.41 g/mol
LogP2.31
Rot. Bonds6

About (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate

(1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate (PubChem CID 91929423) has the molecular formula C15H22NO5S- and a molecular weight of 328.41 g/mol. Its IUPAC name is (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate.

Molecular Properties

Compound Name(1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate
PubChem CID91929423
Molecular FormulaC15H22NO5S-
Molecular Weight328.41 g/mol
Exact Mass328.12
IUPAC Name(1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate
SMILESCCO/C([O-])=N/S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C15H23NO5S/c1-6-20-15(17)16-22(18,19)21-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H,16,17)/p-1
InChIKeyKMVORWYAUZSUNL-UHFFFAOYSA-M
XLogP2.31
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate?
The IUPAC name of (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate (CID 91929423) is (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate.
What is the SMILES notation for (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate?
The canonical SMILES for (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate is CCO/C([O-])=N/S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate?
The InChIKey is KMVORWYAUZSUNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO5S/c1-6-20-15(17)16-22(18,19)21-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H,16,17)/p-1.
What are the key properties of (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate?
(1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate has a molecular weight of 328.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1-ethoxymethanimidate is sourced from PubChem (CID 91929423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).