sodium 1,2-benzoxazol-3-ylmethanesulfonate

C8H6NNaO4S — CID 23674934

IUPACsodium 1,2-benzoxazol-3-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1noc2ccccc12.[Na+]
InChIInChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);/q;+1/p-1
InChIKeyQILCHBOPDIODSB-UHFFFAOYSA-M
MW235.20 g/mol
LogP-2.12
Rot. Bonds2

About sodium 1,2-benzoxazol-3-ylmethanesulfonate

sodium 1,2-benzoxazol-3-ylmethanesulfonate (PubChem CID 23674934) has the molecular formula C8H6NNaO4S and a molecular weight of 235.20 g/mol. Its IUPAC name is sodium 1,2-benzoxazol-3-ylmethanesulfonate.

Molecular Properties

Compound Namesodium 1,2-benzoxazol-3-ylmethanesulfonate
PubChem CID23674934
Molecular FormulaC8H6NNaO4S
Molecular Weight235.20 g/mol
Exact Mass234.99
IUPAC Namesodium 1,2-benzoxazol-3-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1noc2ccccc12.[Na+]
InChIInChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);/q;+1/p-1
InChIKeyQILCHBOPDIODSB-UHFFFAOYSA-M
XLogP-2.12
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1,2-benzoxazol-3-ylmethanesulfonate?
The IUPAC name of sodium 1,2-benzoxazol-3-ylmethanesulfonate (CID 23674934) is sodium 1,2-benzoxazol-3-ylmethanesulfonate.
What is the SMILES notation for sodium 1,2-benzoxazol-3-ylmethanesulfonate?
The canonical SMILES for sodium 1,2-benzoxazol-3-ylmethanesulfonate is O=S(=O)([O-])Cc1noc2ccccc12.[Na+].
What is the InChIKey of sodium 1,2-benzoxazol-3-ylmethanesulfonate?
The InChIKey is QILCHBOPDIODSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 1,2-benzoxazol-3-ylmethanesulfonate?
sodium 1,2-benzoxazol-3-ylmethanesulfonate has a molecular weight of 235.20 g/mol, XLogP of -2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2-benzoxazol-3-ylmethanesulfonate is sourced from PubChem (CID 23674934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).