[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate

C20H24O7S — CID 11475317

IUPAC[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
SMILESCOc1cc(C[C@H](CO)COC(C)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O7S/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/h4-9,11,17,21H,10,12-13H2,1-3H3/t17-/m1/s1
InChIKeyLFHXXCSCBVZNRO-QGZVFWFLSA-N
MW408.47 g/mol
LogP2.49
Rot. Bonds9

About [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate

[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate (PubChem CID 11475317) has the molecular formula C20H24O7S and a molecular weight of 408.47 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
PubChem CID11475317
Molecular FormulaC20H24O7S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
SMILESCOc1cc(C[C@H](CO)COC(C)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O7S/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/h4-9,11,17,21H,10,12-13H2,1-3H3/t17-/m1/s1
InChIKeyLFHXXCSCBVZNRO-QGZVFWFLSA-N
XLogP2.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 101351048
[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate
CID 71574866
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
CID 11832292
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
[4-[(E)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6907363
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
CID 172822587

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate (CID 11475317) is [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate is COc1cc(C[C@H](CO)COC(C)=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
The InChIKey is LFHXXCSCBVZNRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24O7S/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/h4-9,11,17,21H,10,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate?
[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate has a molecular weight of 408.47 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate is sourced from PubChem (CID 11475317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).