3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid

C28H36O4SSi — CID 87673111

IUPAC3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCCC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36O4SSi/c1-22-19-20-25(33(29,30)31)21-24(22)14-12-13-23(2)32-34(28(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-11,15-21,23H,12-14H2,1-5H3,(H,29,30,31)
InChIKeyDMGHABRKPNLOAI-UHFFFAOYSA-N
MW496.75 g/mol
LogP5.53
Rot. Bonds9

About 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid

3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid (PubChem CID 87673111) has the molecular formula C28H36O4SSi and a molecular weight of 496.75 g/mol. Its IUPAC name is 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid
PubChem CID87673111
Molecular FormulaC28H36O4SSi
Molecular Weight496.75 g/mol
Exact Mass496.21
IUPAC Name3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCCC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36O4SSi/c1-22-19-20-25(33(29,30)31)21-24(22)14-12-13-23(2)32-34(28(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-11,15-21,23H,12-14H2,1-5H3,(H,29,30,31)
InChIKeyDMGHABRKPNLOAI-UHFFFAOYSA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
(17S)-17-[tert-butyl(diphenyl)silyl]oxyoctadeca-4,12-diyn-1-ol
CID 153316530
(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-2-en-1-ol
CID 16754110
(10R)-10-[tert-butyl(diphenyl)silyl]oxyundec-1-en-6-ol
CID 134834787

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid (CID 87673111) is 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CCCC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid?
The InChIKey is DMGHABRKPNLOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4SSi/c1-22-19-20-25(33(29,30)31)21-24(22)14-12-13-23(2)32-34(28(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-11,15-21,23H,12-14H2,1-5H3,(H,29,30,31).
What are the key properties of 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid?
3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid has a molecular weight of 496.75 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87673111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).