[9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate

C35H48O6SSi — CID 10394176

IUPAC[9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OCCO2)cc1
InChIInChI=1S/C35H48O6SSi/c1-29-21-23-31(24-22-29)42(36,37)40-25-14-16-30(34-38-27-28-39-34)15-8-7-13-26-41-43(35(2,3)4,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h5-6,9-12,17-24,30,34H,7-8,13-16,25-28H2,1-4H3
InChIKeyMMFFNQZAMUNOQB-UHFFFAOYSA-N
MW624.92 g/mol
LogP6.61
Rot. Bonds16

About [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate

[9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate (PubChem CID 10394176) has the molecular formula C35H48O6SSi and a molecular weight of 624.92 g/mol. Its IUPAC name is [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate
PubChem CID10394176
Molecular FormulaC35H48O6SSi
Molecular Weight624.92 g/mol
Exact Mass624.29
IUPAC Name[9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OCCO2)cc1
InChIInChI=1S/C35H48O6SSi/c1-29-21-23-31(24-22-29)42(36,37)40-25-14-16-30(34-38-27-28-39-34)15-8-7-13-26-41-43(35(2,3)4,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h5-6,9-12,17-24,30,34H,7-8,13-16,25-28H2,1-4H3
InChIKeyMMFFNQZAMUNOQB-UHFFFAOYSA-N
XLogP6.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate
CID 11467580
[4-[Tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 13826266
[(3aS,4S,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 15538149
[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 15538151
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 18658720
[trans-4-[trans-4-(2-(1,3-Dioxolan-2-yl)-ethyl)cyclohexyl]cyclohexyl)methyl p-toluenesulfonate
CID 19380456
[5-[8-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-propan-2-yl-1,3-dioxocan-4-yl]-5-hydroxypentyl] 4-methylbenzenesulfonate
CID 20284842
[5-[8-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)-2-propan-2-yl-1,3-dioxocan-4-yl]-5-hydroxypentyl] 4-methylbenzenesulfonate
CID 20284846
[(2S,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 53688686
(2R,6S)-2-Tetrahydropyranyloxy-6-methyloctyl p-toluenesulfonate
CID 57087675
2-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl 4-methylbenzenesulfonate
CID 57796029
[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] acetate
CID 57796080

Frequently Asked Questions

What is the IUPAC name of [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate?
The IUPAC name of [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate (CID 10394176) is [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate?
The canonical SMILES for [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OCCO2)cc1.
What is the InChIKey of [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate?
The InChIKey is MMFFNQZAMUNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O6SSi/c1-29-21-23-31(24-22-29)42(36,37)40-25-14-16-30(34-38-27-28-39-34)15-8-7-13-26-41-43(35(2,3)4,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h5-6,9-12,17-24,30,34H,7-8,13-16,25-28H2,1-4H3.
What are the key properties of [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate?
[9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate has a molecular weight of 624.92 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxolan-2-yl)nonyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10394176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).