[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane

C29H46O3SSi — CID 11214252

IUPAC[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCc1ccc([S@](=O)C[C@H](CCCCOCc2ccccc2)O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C29H46O3SSi/c1-23(2)34(24(3)4,25(5)6)32-28(22-33(30)29-18-16-26(7)17-19-29)15-11-12-20-31-21-27-13-9-8-10-14-27/h8-10,13-14,16-19,23-25,28H,11-12,15,20-22H2,1-7H3/t28-,33+/m0/s1
InChIKeyJMMARVURLIFPNZ-QPQHGXMVSA-N
MW502.84 g/mol
LogP8.05
Rot. Bonds15

About [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane

[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11214252) has the molecular formula C29H46O3SSi and a molecular weight of 502.84 g/mol. Its IUPAC name is [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID11214252
Molecular FormulaC29H46O3SSi
Molecular Weight502.84 g/mol
Exact Mass502.29
IUPAC Name[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCc1ccc([S@](=O)C[C@H](CCCCOCc2ccccc2)O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C29H46O3SSi/c1-23(2)34(24(3)4,25(5)6)32-28(22-33(30)29-18-16-26(7)17-19-29)15-11-12-20-31-21-27-13-9-8-10-14-27/h8-10,13-14,16-19,23-25,28H,11-12,15,20-22H2,1-7H3/t28-,33+/m0/s1
InChIKeyJMMARVURLIFPNZ-QPQHGXMVSA-N
XLogP8.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
{[2-(Benzenesulfinyl)ethoxy]methyl}benzene
CID 12338420
1-[(2S)-3,3-difluoro-2-phenylmethoxybutyl]sulfinyl-4-methylbenzene
CID 101624773
[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane
CID 139706493
Benzyl 2-(4-methylphenyl)sulfinylacetate
CID 85151941
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
1-methyl-4-[(E)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene
CID 11112154
4-Methyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 11141555
(E,2R)-1-[(R)-(4-methylphenyl)sulfinyl]-5-phenylmethoxypent-3-en-2-ol
CID 11244411
1-methyl-4-[(2R)-2-phenylmethoxypentyl]sulfonylbenzene
CID 11450404
1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene
CID 11811470

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane (CID 11214252) is [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane is Cc1ccc([S@](=O)C[C@H](CCCCOCc2ccccc2)O[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is JMMARVURLIFPNZ-QPQHGXMVSA-N. The full InChI is InChI=1S/C29H46O3SSi/c1-23(2)34(24(3)4,25(5)6)32-28(22-33(30)29-18-16-26(7)17-19-29)15-11-12-20-31-21-27-13-9-8-10-14-27/h8-10,13-14,16-19,23-25,28H,11-12,15,20-22H2,1-7H3/t28-,33+/m0/s1.
What are the key properties of [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane?
[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 502.84 g/mol, XLogP of 8.05, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylmethoxyhexan-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11214252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).