[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate

C24H46O6SSi2 — CID 101369421

IUPAC[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H46O6SSi2/c1-20-12-14-21(15-13-20)31(26,27)28-17-24(16-25,18-29-32(8,9)22(2,3)4)19-30-33(10,11)23(5,6)7/h12-15,25H,16-19H2,1-11H3
InChIKeyOEJRENKLPCBIRO-UHFFFAOYSA-N
MW518.87 g/mol
LogP5.72
Rot. Bonds11

About [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate

[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 101369421) has the molecular formula C24H46O6SSi2 and a molecular weight of 518.87 g/mol. Its IUPAC name is [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID101369421
Molecular FormulaC24H46O6SSi2
Molecular Weight518.87 g/mol
Exact Mass518.26
IUPAC Name[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CO)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H46O6SSi2/c1-20-12-14-21(15-13-20)31(26,27)28-17-24(16-25,18-29-32(8,9)22(2,3)4)19-30-33(10,11)23(5,6)7/h12-15,25H,16-19H2,1-11H3
InChIKeyOEJRENKLPCBIRO-UHFFFAOYSA-N
XLogP5.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-10,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 21456703
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-15,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 10772910
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate
CID 87451557

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate (CID 101369421) is [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CO)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is OEJRENKLPCBIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6SSi2/c1-20-12-14-21(15-13-20)31(26,27)28-17-24(16-25,18-29-32(8,9)22(2,3)4)19-30-33(10,11)23(5,6)7/h12-15,25H,16-19H2,1-11H3.
What are the key properties of [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate?
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 518.87 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101369421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).