[(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C30H49O9PSSi — CID 87508099

IUPAC[(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)c2ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cc1
InChIInChI=1S/C30H49O9PSSi/c1-22-13-16-25(17-14-22)41(33,34)35-21-26(31)23-15-18-27(24(19-23)20-36-42(11,12)30(8,9)10)37-40(32,38-28(2,3)4)39-29(5,6)7/h13-19,26,31H,20-21H2,1-12H3/t26-/m1/s1
InChIKeyDYILYJUPHGFVMO-AREMUKBSSA-N
MW644.84 g/mol
LogP8.07
Rot. Bonds12

About [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 87508099) has the molecular formula C30H49O9PSSi and a molecular weight of 644.84 g/mol. Its IUPAC name is [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID87508099
Molecular FormulaC30H49O9PSSi
Molecular Weight644.84 g/mol
Exact Mass644.26
IUPAC Name[(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)c2ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cc1
InChIInChI=1S/C30H49O9PSSi/c1-22-13-16-25(17-14-22)41(33,34)35-21-26(31)23-15-18-27(24(19-23)20-36-42(11,12)30(8,9)10)37-40(32,38-28(2,3)4)39-29(5,6)7/h13-19,26,31H,20-21H2,1-12H3/t26-/m1/s1
InChIKeyDYILYJUPHGFVMO-AREMUKBSSA-N
XLogP8.07
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate
CID 59283202
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10950015
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
CID 87185696
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 87508099) is [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)c2ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cc1.
What is the InChIKey of [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is DYILYJUPHGFVMO-AREMUKBSSA-N. The full InChI is InChI=1S/C30H49O9PSSi/c1-22-13-16-25(17-14-22)41(33,34)35-21-26(31)23-15-18-27(24(19-23)20-36-42(11,12)30(8,9)10)37-40(32,38-28(2,3)4)39-29(5,6)7/h13-19,26,31H,20-21H2,1-12H3/t26-/m1/s1.
What are the key properties of [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 644.84 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87508099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).