4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde

C13H16O4S — CID 115049999

IUPAC4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
SMILESO=Cc1ccc(C(O)C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16O4S/c14-9-10-1-3-11(4-2-10)13(15)12-5-7-18(16,17)8-6-12/h1-4,9,12-13,15H,5-8H2
InChIKeyYCSNHYWBOZKHIG-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.36
Rot. Bonds3

About 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde

4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde (PubChem CID 115049999) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
PubChem CID115049999
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
SMILESO=Cc1ccc(C(O)C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16O4S/c14-9-10-1-3-11(4-2-10)13(15)12-5-7-18(16,17)8-6-12/h1-4,9,12-13,15H,5-8H2
InChIKeyYCSNHYWBOZKHIG-UHFFFAOYSA-N
XLogP1.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde
CID 115047789
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64906015
3-[cyclobutyl(hydroxy)methyl]benzaldehyde
CID 115018179
magnesium;cyclohexane;cyclohexyl(pyridin-4-yl)methanol;pyridine-4-carbaldehyde;chloride
CID 158772009
4-(1-cyclopropyl-2-fluoroethyl)benzaldehyde
CID 115019023
cyclobutyl-(4-cyclopropyloxyphenyl)methanol
CID 114518671
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
4-(1-cyclopentyl-2,2-difluoroethyl)benzaldehyde
CID 115042518

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde (CID 115049999) is 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde is O=Cc1ccc(C(O)C2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde?
The InChIKey is YCSNHYWBOZKHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-9-10-1-3-11(4-2-10)13(15)12-5-7-18(16,17)8-6-12/h1-4,9,12-13,15H,5-8H2.
What are the key properties of 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde?
4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde has a molecular weight of 268.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde is sourced from PubChem (CID 115049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).