4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde

C10H10O5S — CID 174505558

IUPAC4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde
SMILESO=CC1OCC(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C10H10O5S/c11-6-9-14-7-10(15-9)16(12,13)8-4-2-1-3-5-8/h1-6,9-10H,7H2
InChIKeyOGQAAXFCAWFXDO-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.36
Rot. Bonds3

About 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde

4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde (PubChem CID 174505558) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde
PubChem CID174505558
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde
SMILESO=CC1OCC(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C10H10O5S/c11-6-9-14-7-10(15-9)16(12,13)8-4-2-1-3-5-8/h1-6,9-10H,7H2
InChIKeyOGQAAXFCAWFXDO-UHFFFAOYSA-N
XLogP0.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde (CID 174505558) is 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde is O=CC1OCC(S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde?
The InChIKey is OGQAAXFCAWFXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c11-6-9-14-7-10(15-9)16(12,13)8-4-2-1-3-5-8/h1-6,9-10H,7H2.
What are the key properties of 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde?
4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde has a molecular weight of 242.25 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 174505558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).