[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane

C40H46O5S2Si — CID 138973144

IUPAC[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC12CC3CC(CC(CC(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)(C3)C1)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H46O5S2Si/c1-38(2,3)48(35-20-12-6-13-21-35,36-22-14-7-15-23-36)45-40-27-31-24-32(28-40)26-39(25-31,30-40)29-37(46(41,42)33-16-8-4-9-17-33)47(43,44)34-18-10-5-11-19-34/h4-23,31-32,37H,24-30H2,1-3H3
InChIKeyJSKHEGJNIOYOKG-UHFFFAOYSA-N
MW699.02 g/mol
LogP7.57
Rot. Bonds10

About [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane

[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane (PubChem CID 138973144) has the molecular formula C40H46O5S2Si and a molecular weight of 699.02 g/mol. Its IUPAC name is [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane
PubChem CID138973144
Molecular FormulaC40H46O5S2Si
Molecular Weight699.02 g/mol
Exact Mass698.26
IUPAC Name[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC12CC3CC(CC(CC(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)(C3)C1)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H46O5S2Si/c1-38(2,3)48(35-20-12-6-13-21-35,36-22-14-7-15-23-36)45-40-27-31-24-32(28-40)26-39(25-31,30-40)29-37(46(41,42)33-16-8-4-9-17-33)47(43,44)34-18-10-5-11-19-34/h4-23,31-32,37H,24-30H2,1-3H3
InChIKeyJSKHEGJNIOYOKG-UHFFFAOYSA-N
XLogP7.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.02
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
tert-butyl-chloro-diphenylsilane;[3-[tert-butyl(diphenyl)silyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-methylimidazole;molecular iodine;bis(triphenylsulfanium)
CID 160507893
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 11813560
tert-butyl-[(2S)-1-[(1R,2R)-2-ethenylcyclopropyl]propan-2-yl]oxy-diphenylsilane
CID 11175995
N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one
CID 57387250
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 11061636

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane (CID 138973144) is [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OC12CC3CC(CC(CC(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)(C3)C1)C2)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane?
The InChIKey is JSKHEGJNIOYOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O5S2Si/c1-38(2,3)48(35-20-12-6-13-21-35,36-22-14-7-15-23-36)45-40-27-31-24-32(28-40)26-39(25-31,30-40)29-37(46(41,42)33-16-8-4-9-17-33)47(43,44)34-18-10-5-11-19-34/h4-23,31-32,37H,24-30H2,1-3H3.
What are the key properties of [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane?
[3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane has a molecular weight of 699.02 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis(benzenesulfonyl)ethyl]-1-adamantyl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 138973144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).