sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate

C25H34NNaO5S — CID 74083365

IUPACsodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate
SMILESCC(C)c1cccc(C(C)C)c1OC([O-])=NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIInChI=1S/C25H35NO5S.Na/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8;/h9-18H,1-8H3,(H,26,27);/q;+1/p-1
InChIKeyXVUJDEGOJDKQDX-UHFFFAOYSA-M
MW483.61 g/mol
LogP2.60
Rot. Bonds8

About sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate

sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate (PubChem CID 74083365) has the molecular formula C25H34NNaO5S and a molecular weight of 483.61 g/mol. Its IUPAC name is sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate.

Molecular Properties

Compound Namesodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate
PubChem CID74083365
Molecular FormulaC25H34NNaO5S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Namesodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate
SMILESCC(C)c1cccc(C(C)C)c1OC([O-])=NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+]
InChIInChI=1S/C25H35NO5S.Na/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8;/h9-18H,1-8H3,(H,26,27);/q;+1/p-1
InChIKeyXVUJDEGOJDKQDX-UHFFFAOYSA-M
XLogP2.60
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.60
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 sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate?
The IUPAC name of sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate (CID 74083365) is sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate.
What is the SMILES notation for sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate?
The canonical SMILES for sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate is CC(C)c1cccc(C(C)C)c1OC([O-])=NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+].
What is the InChIKey of sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate?
The InChIKey is XVUJDEGOJDKQDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35NO5S.Na/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8;/h9-18H,1-8H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate?
sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate has a molecular weight of 483.61 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate is sourced from PubChem (CID 74083365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).