[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate

C18H30O4SSi — CID 154451840

IUPAC[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C18H30O4SSi/c1-14-7-11-17(12-8-14)23(19,20)21-15-9-10-16(13-15)22-24(5,6)18(2,3)4/h7-8,11-12,15-16H,9-10,13H2,1-6H3/t15-,16+/m0/s1
InChIKeyWAXPFMBNMLALIO-JKSUJKDBSA-N
MW370.59 g/mol
LogP4.64
Rot. Bonds5

About [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate

[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate (PubChem CID 154451840) has the molecular formula C18H30O4SSi and a molecular weight of 370.59 g/mol. Its IUPAC name is [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
PubChem CID154451840
Molecular FormulaC18H30O4SSi
Molecular Weight370.59 g/mol
Exact Mass370.16
IUPAC Name[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C18H30O4SSi/c1-14-7-11-17(12-8-14)23(19,20)21-15-9-10-16(13-15)22-24(5,6)18(2,3)4/h7-8,11-12,15-16H,9-10,13H2,1-6H3/t15-,16+/m0/s1
InChIKeyWAXPFMBNMLALIO-JKSUJKDBSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640087
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640085
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
CID 89361169
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11269588
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate (CID 154451840) is [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)C2)cc1.
What is the InChIKey of [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is WAXPFMBNMLALIO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H30O4SSi/c1-14-7-11-17(12-8-14)23(19,20)21-15-9-10-16(13-15)22-24(5,6)18(2,3)4/h7-8,11-12,15-16H,9-10,13H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate?
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 370.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154451840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).