5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde

C13H16O4S — CID 174645352

IUPAC5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)CC2CCC(C=O)O2)cc1
InChIInChI=1S/C13H16O4S/c1-10-2-6-13(7-3-10)18(15,16)9-12-5-4-11(8-14)17-12/h2-3,6-8,11-12H,4-5,9H2,1H3
InChIKeyCEGIWDBDUZHEMG-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.52
Rot. Bonds4

About 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde

5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde (PubChem CID 174645352) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde
PubChem CID174645352
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)CC2CCC(C=O)O2)cc1
InChIInChI=1S/C13H16O4S/c1-10-2-6-13(7-3-10)18(15,16)9-12-5-4-11(8-14)17-12/h2-3,6-8,11-12H,4-5,9H2,1H3
InChIKeyCEGIWDBDUZHEMG-UHFFFAOYSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
5-(4-methylphenyl)oxolane-2-carbaldehyde
CID 130584653
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
5,8-difluoro-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromene
CID 143514151
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde?
The IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde (CID 174645352) is 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde?
The canonical SMILES for 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde is Cc1ccc(S(=O)(=O)CC2CCC(C=O)O2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde?
The InChIKey is CEGIWDBDUZHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-2-6-13(7-3-10)18(15,16)9-12-5-4-11(8-14)17-12/h2-3,6-8,11-12H,4-5,9H2,1H3.
What are the key properties of 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde?
5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde has a molecular weight of 268.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde is sourced from PubChem (CID 174645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).