1,2-benzoxazol-3-ylmethanesulfonimidic acid

C8H8N2O3S — CID 11967800

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IUPAC1,2-benzoxazol-3-ylmethanesulfonimidic acid
SMILES[H]N=S(=O)(O)Cc1noc2ccccc12
InChIInChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
InChIKeyUBQNRHZMVUUOMG-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.85
Rot. Bonds2

About 1,2-benzoxazol-3-ylmethanesulfonimidic acid

1,2-benzoxazol-3-ylmethanesulfonimidic acid (PubChem CID 11967800) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1,2-benzoxazol-3-ylmethanesulfonimidic acid.

Molecular Properties

Compound Name1,2-benzoxazol-3-ylmethanesulfonimidic acid
PubChem CID11967800
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name1,2-benzoxazol-3-ylmethanesulfonimidic acid
SMILES[H]N=S(=O)(O)Cc1noc2ccccc12
InChIInChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
InChIKeyUBQNRHZMVUUOMG-UHFFFAOYSA-N
XLogP1.85
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-ylmethanesulfonimidic acid?
The IUPAC name of 1,2-benzoxazol-3-ylmethanesulfonimidic acid (CID 11967800) is 1,2-benzoxazol-3-ylmethanesulfonimidic acid.
What is the SMILES notation for 1,2-benzoxazol-3-ylmethanesulfonimidic acid?
The canonical SMILES for 1,2-benzoxazol-3-ylmethanesulfonimidic acid is [H]N=S(=O)(O)Cc1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-ylmethanesulfonimidic acid?
The InChIKey is UBQNRHZMVUUOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12).
What are the key properties of 1,2-benzoxazol-3-ylmethanesulfonimidic acid?
1,2-benzoxazol-3-ylmethanesulfonimidic acid has a molecular weight of 212.23 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-ylmethanesulfonimidic acid is sourced from PubChem (CID 11967800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).