(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid

C20H32O6SSi — CID 20640085

IUPAC(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C20H32O6SSi/c1-14-7-9-18(10-8-14)27(23,24)25-16-11-15(19(21)22)12-17(13-16)26-28(5,6)20(2,3)4/h7-10,15-17H,11-13H2,1-6H3,(H,21,22)/t15-,16+,17-/m1/s1
InChIKeyGRKXQQXOMYSECP-IXDOHACOSA-N
MW428.62 g/mol
LogP4.34
Rot. Bonds6

About (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid

(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid (PubChem CID 20640085) has the molecular formula C20H32O6SSi and a molecular weight of 428.62 g/mol. Its IUPAC name is (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
PubChem CID20640085
Molecular FormulaC20H32O6SSi
Molecular Weight428.62 g/mol
Exact Mass428.17
IUPAC Name(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C20H32O6SSi/c1-14-7-9-18(10-8-14)27(23,24)25-16-11-15(19(21)22)12-17(13-16)26-28(5,6)20(2,3)4/h7-10,15-17H,11-13H2,1-6H3,(H,21,22)/t15-,16+,17-/m1/s1
InChIKeyGRKXQQXOMYSECP-IXDOHACOSA-N
XLogP4.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
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
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid (CID 20640085) is (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid?
The InChIKey is GRKXQQXOMYSECP-IXDOHACOSA-N. The full InChI is InChI=1S/C20H32O6SSi/c1-14-7-9-18(10-8-14)27(23,24)25-16-11-15(19(21)22)12-17(13-16)26-28(5,6)20(2,3)4/h7-10,15-17H,11-13H2,1-6H3,(H,21,22)/t15-,16+,17-/m1/s1.
What are the key properties of (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid?
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid has a molecular weight of 428.62 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 20640085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).