7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid

C8H7NO5S — CID 58762874

IUPAC7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc2[nH]c(=O)oc12
InChIInChI=1S/C8H7NO5S/c1-4-6(15(11,12)13)3-2-5-7(4)14-8(10)9-5/h2-3H,1H3,(H,9,10)(H,11,12,13)
InChIKeyMPFOPHUFDFJTQJ-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.68
Rot. Bonds1

About 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid

7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid (PubChem CID 58762874) has the molecular formula C8H7NO5S and a molecular weight of 229.21 g/mol. Its IUPAC name is 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid.

Molecular Properties

Compound Name7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid
PubChem CID58762874
Molecular FormulaC8H7NO5S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc2[nH]c(=O)oc12
InChIInChI=1S/C8H7NO5S/c1-4-6(15(11,12)13)3-2-5-7(4)14-8(10)9-5/h2-3H,1H3,(H,9,10)(H,11,12,13)
InChIKeyMPFOPHUFDFJTQJ-UHFFFAOYSA-N
XLogP0.68
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3H-1,3-benzoxazol-2-one;propane
CID 142969733
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
CID 173308144
CID 173308144
5-hydroxy-7-methyl-3H-1,3-benzoxazol-2-one
CID 84652015
7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 158760171
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
7-iodo-3H-1,3-benzoxazol-2-one
CID 130784539
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid?
The IUPAC name of 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid (CID 58762874) is 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid.
What is the SMILES notation for 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid?
The canonical SMILES for 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid is Cc1c(S(=O)(=O)O)ccc2[nH]c(=O)oc12.
What is the InChIKey of 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid?
The InChIKey is MPFOPHUFDFJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S/c1-4-6(15(11,12)13)3-2-5-7(4)14-8(10)9-5/h2-3H,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid?
7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid has a molecular weight of 229.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonic acid is sourced from PubChem (CID 58762874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).