sodium 1,3-benzoxazole-5-sulfinate

C7H4NNaO3S — CID 165454534

IUPACsodium 1,3-benzoxazole-5-sulfinate
SMILESO=S([O-])c1ccc2ocnc2c1.[Na+]
InChIInChI=1S/C7H5NO3S.Na/c9-12(10)5-1-2-7-6(3-5)8-4-11-7;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyRFCCKLBUSIGKRW-UHFFFAOYSA-M
MW205.17 g/mol
LogP-1.93
Rot. Bonds1

About sodium 1,3-benzoxazole-5-sulfinate

sodium 1,3-benzoxazole-5-sulfinate (PubChem CID 165454534) has the molecular formula C7H4NNaO3S and a molecular weight of 205.17 g/mol. Its IUPAC name is sodium 1,3-benzoxazole-5-sulfinate.

Molecular Properties

Compound Namesodium 1,3-benzoxazole-5-sulfinate
PubChem CID165454534
Molecular FormulaC7H4NNaO3S
Molecular Weight205.17 g/mol
Exact Mass204.98
IUPAC Namesodium 1,3-benzoxazole-5-sulfinate
SMILESO=S([O-])c1ccc2ocnc2c1.[Na+]
InChIInChI=1S/C7H5NO3S.Na/c9-12(10)5-1-2-7-6(3-5)8-4-11-7;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyRFCCKLBUSIGKRW-UHFFFAOYSA-M
XLogP-1.93
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,3-benzoxazole-5-sulfinate?
The IUPAC name of sodium 1,3-benzoxazole-5-sulfinate (CID 165454534) is sodium 1,3-benzoxazole-5-sulfinate.
What is the SMILES notation for sodium 1,3-benzoxazole-5-sulfinate?
The canonical SMILES for sodium 1,3-benzoxazole-5-sulfinate is O=S([O-])c1ccc2ocnc2c1.[Na+].
What is the InChIKey of sodium 1,3-benzoxazole-5-sulfinate?
The InChIKey is RFCCKLBUSIGKRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S.Na/c9-12(10)5-1-2-7-6(3-5)8-4-11-7;/h1-4H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 1,3-benzoxazole-5-sulfinate?
sodium 1,3-benzoxazole-5-sulfinate has a molecular weight of 205.17 g/mol, XLogP of -1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-benzoxazole-5-sulfinate is sourced from PubChem (CID 165454534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).