[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate

C27H30O9S2 — CID 11353532

IUPAC[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
SMILESCOc1cc(CC(COC(C)=O)COS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30O9S2/c1-19-5-10-24(11-6-19)37(29,30)35-18-23(17-34-21(3)28)15-22-9-14-26(27(16-22)33-4)36-38(31,32)25-12-7-20(2)8-13-25/h5-14,16,23H,15,17-18H2,1-4H3
InChIKeyFKDMPPVBMIDIID-UHFFFAOYSA-N
MW562.66 g/mol
LogP4.21
Rot. Bonds12

About [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate

[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate (PubChem CID 11353532) has the molecular formula C27H30O9S2 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
PubChem CID11353532
Molecular FormulaC27H30O9S2
Molecular Weight562.66 g/mol
Exact Mass562.13
IUPAC Name[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
SMILESCOc1cc(CC(COC(C)=O)COS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30O9S2/c1-19-5-10-24(11-6-19)37(29,30)35-18-23(17-34-21(3)28)15-22-9-14-26(27(16-22)33-4)36-38(31,32)25-12-7-20(2)8-13-25/h5-14,16,23H,15,17-18H2,1-4H3
InChIKeyFKDMPPVBMIDIID-UHFFFAOYSA-N
XLogP4.21
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
CID 11203190
[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 101351048
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
CID 58923582
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(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
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate
CID 145113059
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
The IUPAC name of [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate (CID 11353532) is [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate.
What is the SMILES notation for [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
The canonical SMILES for [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate is COc1cc(CC(COC(C)=O)COS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
The InChIKey is FKDMPPVBMIDIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O9S2/c1-19-5-10-24(11-6-19)37(29,30)35-18-23(17-34-21(3)28)15-22-9-14-26(27(16-22)33-4)36-38(31,32)25-12-7-20(2)8-13-25/h5-14,16,23H,15,17-18H2,1-4H3.
What are the key properties of [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate?
[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate has a molecular weight of 562.66 g/mol, XLogP of 4.21, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate is sourced from PubChem (CID 11353532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).