lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate

C9H10LiNO4S — CID 101304038

IUPAClithium N-(2-methoxy-6-sulfinophenyl)ethanimidate
SMILESCOc1cccc(S(=O)O)c1/N=C(\C)[O-].[Li+]
InChIInChI=1S/C9H11NO4S.Li/c1-6(11)10-9-7(14-2)4-3-5-8(9)15(12)13;/h3-5H,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyPESQEKALROUOJW-UHFFFAOYSA-M
MW235.19 g/mol
LogP-2.31
Rot. Bonds3

About lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate

lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate (PubChem CID 101304038) has the molecular formula C9H10LiNO4S and a molecular weight of 235.19 g/mol. Its IUPAC name is lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate.

Molecular Properties

Compound Namelithium N-(2-methoxy-6-sulfinophenyl)ethanimidate
PubChem CID101304038
Molecular FormulaC9H10LiNO4S
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Namelithium N-(2-methoxy-6-sulfinophenyl)ethanimidate
SMILESCOc1cccc(S(=O)O)c1/N=C(\C)[O-].[Li+]
InChIInChI=1S/C9H11NO4S.Li/c1-6(11)10-9-7(14-2)4-3-5-8(9)15(12)13;/h3-5H,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyPESQEKALROUOJW-UHFFFAOYSA-M
XLogP-2.31
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate?
The IUPAC name of lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate (CID 101304038) is lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate.
What is the SMILES notation for lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate?
The canonical SMILES for lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate is COc1cccc(S(=O)O)c1/N=C(\C)[O-].[Li+].
What is the InChIKey of lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate?
The InChIKey is PESQEKALROUOJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S.Li/c1-6(11)10-9-7(14-2)4-3-5-8(9)15(12)13;/h3-5H,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate?
lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate has a molecular weight of 235.19 g/mol, XLogP of -2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate is sourced from PubChem (CID 101304038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).