2-[4-(benzenesulfonyl)butoxy]adamantane

C20H28O3S — CID 158772615

IUPAC2-[4-(benzenesulfonyl)butoxy]adamantane
SMILESO=S(=O)(CCCCOC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C20H28O3S/c21-24(22,19-6-2-1-3-7-19)9-5-4-8-23-20-17-11-15-10-16(13-17)14-18(20)12-15/h1-3,6-7,15-18,20H,4-5,8-14H2
InChIKeyOXRNJFSDDOJIKQ-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-(benzenesulfonyl)butoxy]adamantane

2-[4-(benzenesulfonyl)butoxy]adamantane (PubChem CID 158772615) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)butoxy]adamantane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)butoxy]adamantane
PubChem CID158772615
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name2-[4-(benzenesulfonyl)butoxy]adamantane
SMILESO=S(=O)(CCCCOC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C20H28O3S/c21-24(22,19-6-2-1-3-7-19)9-5-4-8-23-20-17-11-15-10-16(13-17)14-18(20)12-15/h1-3,6-7,15-18,20H,4-5,8-14H2
InChIKeyOXRNJFSDDOJIKQ-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
CID 9979435
CID 9979435
Adamantan-2-yl 4-methylbenzene-1-sulfonate
CID 12601425
2-Adamantyl benzenesulfonate
CID 101752583
2-Adamantyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 140082420
(Triphenyl-lambda4-sulfanyl) 1-(2-adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate
CID 140603801
2-Adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 157160593
2-Adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium
CID 161046822
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(4R)-4-[(S)-fluoro(phenylsulfanyl)methyl]spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341051
1-(2-Adamantyloxy)-4-fluoro-3,3-bis(fluoromethyl)-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium
CID 160326566
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)butoxy]adamantane?
The IUPAC name of 2-[4-(benzenesulfonyl)butoxy]adamantane (CID 158772615) is 2-[4-(benzenesulfonyl)butoxy]adamantane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)butoxy]adamantane?
The canonical SMILES for 2-[4-(benzenesulfonyl)butoxy]adamantane is O=S(=O)(CCCCOC1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)butoxy]adamantane?
The InChIKey is OXRNJFSDDOJIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c21-24(22,19-6-2-1-3-7-19)9-5-4-8-23-20-17-11-15-10-16(13-17)14-18(20)12-15/h1-3,6-7,15-18,20H,4-5,8-14H2.
What are the key properties of 2-[4-(benzenesulfonyl)butoxy]adamantane?
2-[4-(benzenesulfonyl)butoxy]adamantane has a molecular weight of 348.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)butoxy]adamantane is sourced from PubChem (CID 158772615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).