1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate

C39H48O12S2Si — CID 160639530

IUPAC1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate
SMILESCC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c1.COC(=O)c1cc(O)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C24H34O6SSi.C15H14O6S/c1-17(16-28-32(7,8)24(3,4)5)29-21-13-19(18(2)25)14-22(15-21)30-20-9-11-23(12-10-20)31(6,26)27;1-20-15(17)10-7-11(16)9-13(8-10)21-12-3-5-14(6-4-12)22(2,18)19/h9-15,17H,16H2,1-8H3;3-9,16H,1-2H3/t17-;/m0./s1
InChIKeyRIZKPOJHBIEUKO-LMOVPXPDSA-N
MW801.02 g/mol
LogP8.25
Rot. Bonds13

About 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate

1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate (PubChem CID 160639530) has the molecular formula C39H48O12S2Si and a molecular weight of 801.02 g/mol. Its IUPAC name is 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate.

Molecular Properties

Compound Name1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate
PubChem CID160639530
Molecular FormulaC39H48O12S2Si
Molecular Weight801.02 g/mol
Exact Mass800.24
IUPAC Name1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate
SMILESCC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c1.COC(=O)c1cc(O)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C24H34O6SSi.C15H14O6S/c1-17(16-28-32(7,8)24(3,4)5)29-21-13-19(18(2)25)14-22(15-21)30-20-9-11-23(12-10-20)31(6,26)27;1-20-15(17)10-7-11(16)9-13(8-10)21-12-3-5-14(6-4-12)22(2,18)19/h9-15,17H,16H2,1-8H3;3-9,16H,1-2H3/t17-;/m0./s1
InChIKeyRIZKPOJHBIEUKO-LMOVPXPDSA-N
XLogP8.25
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.02
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-hydroxy-N-(1,3-thiazol-2-yl)benzamide
CID 59127134
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate?
The IUPAC name of 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate (CID 160639530) is 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate.
What is the SMILES notation for 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate?
The canonical SMILES for 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate is CC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c1.COC(=O)c1cc(O)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate?
The InChIKey is RIZKPOJHBIEUKO-LMOVPXPDSA-N. The full InChI is InChI=1S/C24H34O6SSi.C15H14O6S/c1-17(16-28-32(7,8)24(3,4)5)29-21-13-19(18(2)25)14-22(15-21)30-20-9-11-23(12-10-20)31(6,26)27;1-20-15(17)10-7-11(16)9-13(8-10)21-12-3-5-14(6-4-12)22(2,18)19/h9-15,17H,16H2,1-8H3;3-9,16H,1-2H3/t17-;/m0./s1.
What are the key properties of 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate?
1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate has a molecular weight of 801.02 g/mol, XLogP of 8.25, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate is sourced from PubChem (CID 160639530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).