(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol

C23H33BrO3SSi — CID 11352483

IUPAC(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
SMILESCc1ccc([S@@](=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Br)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H33BrO3SSi/c1-17-12-14-19(15-13-17)28(26)16-20(27-29(5,6)23(2,3)4)21(24)22(25)18-10-8-7-9-11-18/h7-15,20-22,25H,16H2,1-6H3/t20-,21-,22+,28-/m0/s1
InChIKeyNNDIIPKCTBKABI-WENLUUPESA-N
MW497.57 g/mol
LogP5.99
Rot. Bonds8

About (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol

(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol (PubChem CID 11352483) has the molecular formula C23H33BrO3SSi and a molecular weight of 497.57 g/mol. Its IUPAC name is (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
PubChem CID11352483
Molecular FormulaC23H33BrO3SSi
Molecular Weight497.57 g/mol
Exact Mass496.11
IUPAC Name(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
SMILESCc1ccc([S@@](=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Br)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H33BrO3SSi/c1-17-12-14-19(15-13-17)28(26)16-20(27-29(5,6)23(2,3)4)21(24)22(25)18-10-8-7-9-11-18/h7-15,20-22,25H,16H2,1-6H3/t20-,21-,22+,28-/m0/s1
InChIKeyNNDIIPKCTBKABI-WENLUUPESA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol?
The IUPAC name of (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol (CID 11352483) is (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol.
What is the SMILES notation for (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol?
The canonical SMILES for (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol is Cc1ccc([S@@](=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Br)[C@H](O)c2ccccc2)cc1.
What is the InChIKey of (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol?
The InChIKey is NNDIIPKCTBKABI-WENLUUPESA-N. The full InChI is InChI=1S/C23H33BrO3SSi/c1-17-12-14-19(15-13-17)28(26)16-20(27-29(5,6)23(2,3)4)21(24)22(25)18-10-8-7-9-11-18/h7-15,20-22,25H,16H2,1-6H3/t20-,21-,22+,28-/m0/s1.
What are the key properties of (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol?
(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol has a molecular weight of 497.57 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol is sourced from PubChem (CID 11352483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).