1-(1-adamantylsulfonyl)adamantane

C20H30O2S — CID 57448421

IUPAC1-(1-adamantylsulfonyl)adamantane
SMILESO=S(=O)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30O2S/c21-23(22,19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeySOIFJOGAWJJVDD-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.34
Rot. Bonds2

About 1-(1-adamantylsulfonyl)adamantane

1-(1-adamantylsulfonyl)adamantane (PubChem CID 57448421) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-(1-adamantylsulfonyl)adamantane.

Molecular Properties

Compound Name1-(1-adamantylsulfonyl)adamantane
PubChem CID57448421
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name1-(1-adamantylsulfonyl)adamantane
SMILESO=S(=O)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30O2S/c21-23(22,19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeySOIFJOGAWJJVDD-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylsulfonyl)adamantane?
The IUPAC name of 1-(1-adamantylsulfonyl)adamantane (CID 57448421) is 1-(1-adamantylsulfonyl)adamantane.
What is the SMILES notation for 1-(1-adamantylsulfonyl)adamantane?
The canonical SMILES for 1-(1-adamantylsulfonyl)adamantane is O=S(=O)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfonyl)adamantane?
The InChIKey is SOIFJOGAWJJVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c21-23(22,19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2.
What are the key properties of 1-(1-adamantylsulfonyl)adamantane?
1-(1-adamantylsulfonyl)adamantane has a molecular weight of 334.53 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfonyl)adamantane is sourced from PubChem (CID 57448421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).