2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde

C12H13NO5S — CID 54466783

IUPAC2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2COC(=O)[C@@H]2CC=O)cc1
InChIInChI=1S/C12H13NO5S/c1-9-2-4-10(5-3-9)19(16,17)13-8-18-12(15)11(13)6-7-14/h2-5,7,11H,6,8H2,1H3/t11-/m0/s1
InChIKeyXFLIAOXDKLXWOD-NSHDSACASA-N
MW283.31 g/mol
LogP0.46
Rot. Bonds4

About 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde

2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde (PubChem CID 54466783) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
PubChem CID54466783
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2COC(=O)[C@@H]2CC=O)cc1
InChIInChI=1S/C12H13NO5S/c1-9-2-4-10(5-3-9)19(16,17)13-8-18-12(15)11(13)6-7-14/h2-5,7,11H,6,8H2,1H3/t11-/m0/s1
InChIKeyXFLIAOXDKLXWOD-NSHDSACASA-N
XLogP0.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
CID 19742155
(4S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 10685425
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde (CID 54466783) is 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2COC(=O)[C@@H]2CC=O)cc1.
What is the InChIKey of 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde?
The InChIKey is XFLIAOXDKLXWOD-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO5S/c1-9-2-4-10(5-3-9)19(16,17)13-8-18-12(15)11(13)6-7-14/h2-5,7,11H,6,8H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde?
2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde has a molecular weight of 283.31 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde is sourced from PubChem (CID 54466783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).