[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate

C20H22O7S — CID 101351048

IUPAC[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
SMILESCOc1cc(C[C@H](C=O)COC(C)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O7S/c1-14-4-7-18(8-5-14)28(23,24)27-19-9-6-16(11-20(19)25-3)10-17(12-21)13-26-15(2)22/h4-9,11-12,17H,10,13H2,1-3H3/t17-/m1/s1
InChIKeyWTCLDWUJHBDTAC-QGZVFWFLSA-N
MW406.46 g/mol
LogP2.69
Rot. Bonds9

About [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate

[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate (PubChem CID 101351048) has the molecular formula C20H22O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
PubChem CID101351048
Molecular FormulaC20H22O7S
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Name[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
SMILESCOc1cc(C[C@H](C=O)COC(C)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O7S/c1-14-4-7-18(8-5-14)28(23,24)27-19-9-6-16(11-20(19)25-3)10-17(12-21)13-26-15(2)22/h4-9,11-12,17H,10,13H2,1-3H3/t17-/m1/s1
InChIKeyWTCLDWUJHBDTAC-QGZVFWFLSA-N
XLogP2.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 11475317
[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
CID 11353532
[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
CID 11203190
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
[4-[(E)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6907363
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
The IUPAC name of [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate (CID 101351048) is [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate.
What is the SMILES notation for [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
The canonical SMILES for [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate is COc1cc(C[C@H](C=O)COC(C)=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
The InChIKey is WTCLDWUJHBDTAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22O7S/c1-14-4-7-18(8-5-14)28(23,24)27-19-9-6-16(11-20(19)25-3)10-17(12-21)13-26-15(2)22/h4-9,11-12,17H,10,13H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate has a molecular weight of 406.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate is sourced from PubChem (CID 101351048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).