[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid

C11H11NO5S — CID 174735798

IUPAC[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid
SMILESO=CCCc1nc2cccc(CS(=O)(=O)O)c2o1
InChIInChI=1S/C11H11NO5S/c13-6-2-5-10-12-9-4-1-3-8(11(9)17-10)7-18(14,15)16/h1,3-4,6H,2,5,7H2,(H,14,15,16)
InChIKeyGLMVUGAYIZFGID-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.35
Rot. Bonds5

About [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid

[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid (PubChem CID 174735798) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid
PubChem CID174735798
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid
SMILESO=CCCc1nc2cccc(CS(=O)(=O)O)c2o1
InChIInChI=1S/C11H11NO5S/c13-6-2-5-10-12-9-4-1-3-8(11(9)17-10)7-18(14,15)16/h1,3-4,6H,2,5,7H2,(H,14,15,16)
InChIKeyGLMVUGAYIZFGID-UHFFFAOYSA-N
XLogP1.35
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid?
The IUPAC name of [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid (CID 174735798) is [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid.
What is the SMILES notation for [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid?
The canonical SMILES for [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid is O=CCCc1nc2cccc(CS(=O)(=O)O)c2o1.
What is the InChIKey of [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid?
The InChIKey is GLMVUGAYIZFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c13-6-2-5-10-12-9-4-1-3-8(11(9)17-10)7-18(14,15)16/h1,3-4,6H,2,5,7H2,(H,14,15,16).
What are the key properties of [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid?
[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid has a molecular weight of 269.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid is sourced from PubChem (CID 174735798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).