(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid

C21H30O4SSi — CID 172708913

IUPAC(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
SMILESC[C@@H](CCCS(=O)(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H30O4SSi/c1-18(12-11-17-26(22,23)24)25-27(21(2,3)4,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,18H,11-12,17H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyDZARJNTUGKOOQE-SFHVURJKSA-N
MW406.62 g/mol
LogP3.62
Rot. Bonds8

About (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid

(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid (PubChem CID 172708913) has the molecular formula C21H30O4SSi and a molecular weight of 406.62 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
PubChem CID172708913
Molecular FormulaC21H30O4SSi
Molecular Weight406.62 g/mol
Exact Mass406.16
IUPAC Name(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
SMILESC[C@@H](CCCS(=O)(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H30O4SSi/c1-18(12-11-17-26(22,23)24)25-27(21(2,3)4,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,18H,11-12,17H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyDZARJNTUGKOOQE-SFHVURJKSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.62
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

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
3-[4-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylbenzenesulfonic acid
CID 87673111
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
(3R,6R)-6-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-ol
CID 56971432
(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
(17S)-17-[tert-butyl(diphenyl)silyl]oxyoctadeca-4,12-diyn-1-ol
CID 153316530
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-2-en-1-ol
CID 16754110

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid?
The IUPAC name of (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid (CID 172708913) is (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid.
What is the SMILES notation for (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid?
The canonical SMILES for (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid is C[C@@H](CCCS(=O)(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid?
The InChIKey is DZARJNTUGKOOQE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30O4SSi/c1-18(12-11-17-26(22,23)24)25-27(21(2,3)4,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,18H,11-12,17H2,1-4H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid?
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid has a molecular weight of 406.62 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid is sourced from PubChem (CID 172708913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).