[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane

C21H36O2SSi — CID 10339768

IUPAC[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane
SMILESCCCCCCCCC1CC1(C[Si](C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36O2SSi/c1-5-6-7-8-9-11-14-19-17-21(19,18-25(2,3)4)24(22,23)20-15-12-10-13-16-20/h10,12-13,15-16,19H,5-9,11,14,17-18H2,1-4H3
InChIKeyCOIGITICYFXWRF-UHFFFAOYSA-N
MW380.67 g/mol
LogP6.31
Rot. Bonds11

About [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane

[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane (PubChem CID 10339768) has the molecular formula C21H36O2SSi and a molecular weight of 380.67 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane
PubChem CID10339768
Molecular FormulaC21H36O2SSi
Molecular Weight380.67 g/mol
Exact Mass380.22
IUPAC Name[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane
SMILESCCCCCCCCC1CC1(C[Si](C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36O2SSi/c1-5-6-7-8-9-11-14-19-17-21(19,18-25(2,3)4)24(22,23)20-15-12-10-13-16-20/h10,12-13,15-16,19H,5-9,11,14,17-18H2,1-4H3
InChIKeyCOIGITICYFXWRF-UHFFFAOYSA-N
XLogP6.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R)-2-(benzenesulfonyl)-2-(trimethylsilylmethyl)cyclopropyl]ethanol
CID 23254499
(2-pentylcyclopropyl)sulfonylbenzene
CID 10467407
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
CID 102122716
benzenesulfonic acid;nonane
CID 158294552
sodium;benzenesulfonate;dodecane
CID 23720024
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
N,N-dimethylmethanamine;octyl benzenesulfonate
CID 174627358

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane?
The IUPAC name of [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane (CID 10339768) is [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane.
What is the SMILES notation for [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane?
The canonical SMILES for [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane is CCCCCCCCC1CC1(C[Si](C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane?
The InChIKey is COIGITICYFXWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2SSi/c1-5-6-7-8-9-11-14-19-17-21(19,18-25(2,3)4)24(22,23)20-15-12-10-13-16-20/h10,12-13,15-16,19H,5-9,11,14,17-18H2,1-4H3.
What are the key properties of [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane?
[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane has a molecular weight of 380.67 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane is sourced from PubChem (CID 10339768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).