1,3-benzoxazole-5-sulfinate

C7H4NO3S- — CID 57295526

IUPAC1,3-benzoxazole-5-sulfinate
SMILESO=S([O-])c1ccc2ocnc2c1
InChIInChI=1S/C7H5NO3S/c9-12(10)5-1-2-7-6(3-5)8-4-11-7/h1-4H,(H,9,10)/p-1
InChIKeyDWWMACMXCIDPHJ-UHFFFAOYSA-M
MW182.18 g/mol
LogP1.07
Rot. Bonds1

About 1,3-benzoxazole-5-sulfinate

1,3-benzoxazole-5-sulfinate (PubChem CID 57295526) has the molecular formula C7H4NO3S- and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,3-benzoxazole-5-sulfinate.

Molecular Properties

Compound Name1,3-benzoxazole-5-sulfinate
PubChem CID57295526
Molecular FormulaC7H4NO3S-
Molecular Weight182.18 g/mol
Exact Mass181.99
IUPAC Name1,3-benzoxazole-5-sulfinate
SMILESO=S([O-])c1ccc2ocnc2c1
InChIInChI=1S/C7H5NO3S/c9-12(10)5-1-2-7-6(3-5)8-4-11-7/h1-4H,(H,9,10)/p-1
InChIKeyDWWMACMXCIDPHJ-UHFFFAOYSA-M
XLogP1.07
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.07
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 1,3-benzoxazole-5-sulfinate?
The IUPAC name of 1,3-benzoxazole-5-sulfinate (CID 57295526) is 1,3-benzoxazole-5-sulfinate.
What is the SMILES notation for 1,3-benzoxazole-5-sulfinate?
The canonical SMILES for 1,3-benzoxazole-5-sulfinate is O=S([O-])c1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazole-5-sulfinate?
The InChIKey is DWWMACMXCIDPHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S/c9-12(10)5-1-2-7-6(3-5)8-4-11-7/h1-4H,(H,9,10)/p-1.
What are the key properties of 1,3-benzoxazole-5-sulfinate?
1,3-benzoxazole-5-sulfinate has a molecular weight of 182.18 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-5-sulfinate is sourced from PubChem (CID 57295526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).