sodium 1,2-benzoxazol-3-ylmethanesulfonimidate

C8H7N2NaO3S — CID 23696706

IUPACsodium 1,2-benzoxazol-3-ylmethanesulfonimidate
SMILES[H]N=S(=O)([O-])Cc1noc2ccccc12.[Na+]
InChIInChI=1S/C8H8N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4H,5H2,(H2,9,11,12);/q;+1/p-1
InChIKeyQVADSMGRZHVGPL-UHFFFAOYSA-M
MW234.21 g/mol
LogP-1.49
Rot. Bonds2

About sodium 1,2-benzoxazol-3-ylmethanesulfonimidate

sodium 1,2-benzoxazol-3-ylmethanesulfonimidate (PubChem CID 23696706) has the molecular formula C8H7N2NaO3S and a molecular weight of 234.21 g/mol. Its IUPAC name is sodium 1,2-benzoxazol-3-ylmethanesulfonimidate.

Molecular Properties

Compound Namesodium 1,2-benzoxazol-3-ylmethanesulfonimidate
PubChem CID23696706
Molecular FormulaC8H7N2NaO3S
Molecular Weight234.21 g/mol
Exact Mass234.01
IUPAC Namesodium 1,2-benzoxazol-3-ylmethanesulfonimidate
SMILES[H]N=S(=O)([O-])Cc1noc2ccccc12.[Na+]
InChIInChI=1S/C8H8N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4H,5H2,(H2,9,11,12);/q;+1/p-1
InChIKeyQVADSMGRZHVGPL-UHFFFAOYSA-M
XLogP-1.49
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1,2-benzoxazol-3-ylmethanesulfonimidate?
The IUPAC name of sodium 1,2-benzoxazol-3-ylmethanesulfonimidate (CID 23696706) is sodium 1,2-benzoxazol-3-ylmethanesulfonimidate.
What is the SMILES notation for sodium 1,2-benzoxazol-3-ylmethanesulfonimidate?
The canonical SMILES for sodium 1,2-benzoxazol-3-ylmethanesulfonimidate is [H]N=S(=O)([O-])Cc1noc2ccccc12.[Na+].
What is the InChIKey of sodium 1,2-benzoxazol-3-ylmethanesulfonimidate?
The InChIKey is QVADSMGRZHVGPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4H,5H2,(H2,9,11,12);/q;+1/p-1.
What are the key properties of sodium 1,2-benzoxazol-3-ylmethanesulfonimidate?
sodium 1,2-benzoxazol-3-ylmethanesulfonimidate has a molecular weight of 234.21 g/mol, XLogP of -1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2-benzoxazol-3-ylmethanesulfonimidate is sourced from PubChem (CID 23696706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).