[[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane

C25H30O3SSi — CID 134948578

IUPAC[[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30O3SSi/c1-25(2,3)30(4,5)28-24(20-12-8-6-9-13-20)21-16-18-23(19-17-21)29(26,27)22-14-10-7-11-15-22/h6-19,24H,1-5H3
InChIKeyBPSBGZNDEBLQCX-UHFFFAOYSA-N
MW438.67 g/mol
LogP6.63
Rot. Bonds6

About [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane

[[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane (PubChem CID 134948578) has the molecular formula C25H30O3SSi and a molecular weight of 438.67 g/mol. Its IUPAC name is [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane
PubChem CID134948578
Molecular FormulaC25H30O3SSi
Molecular Weight438.67 g/mol
Exact Mass438.17
IUPAC Name[[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30O3SSi/c1-25(2,3)30(4,5)28-24(20-12-8-6-9-13-20)21-16-18-23(19-17-21)29(26,27)22-14-10-7-11-15-22/h6-19,24H,1-5H3
InChIKeyBPSBGZNDEBLQCX-UHFFFAOYSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Benzhydryl 4-methylbenzenesulfonate
CID 227987
Phenyl[2-(phenylsulfonyl)phenyl]methanol
CID 555704
Benzhydryl 4-methylbenzenesulfinate
CID 289147
[2,2-Difluoro-2-(4-methylphenyl)sulfanyl-1-phenylethoxy]-trimethylsilane
CID 132604593
(1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135060782
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
(E)-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296283
(E)-2-(4-methylphenyl)sulfonyl-1-phenylpent-2-ene-1,4-diol
CID 14296288
(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296292
2-(4-Fluorophenyl)-1-[4-(phenylsulfonyl)phenyl]ethanol
CID 21099443

Frequently Asked Questions

What is the IUPAC name of [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane (CID 134948578) is [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC(c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane?
The InChIKey is BPSBGZNDEBLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3SSi/c1-25(2,3)30(4,5)28-24(20-12-8-6-9-13-20)21-16-18-23(19-17-21)29(26,27)22-14-10-7-11-15-22/h6-19,24H,1-5H3.
What are the key properties of [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane?
[[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane has a molecular weight of 438.67 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 134948578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).