1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane

C23H35FO2S — CID 159610856

IUPAC1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane
SMILESCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35FO2S/c1-21(24,14-22-8-15-2-16(9-22)4-17(3-15)10-22)27(25,26)23-11-18-5-19(12-23)7-20(6-18)13-23/h15-20H,2-14H2,1H3
InChIKeyDOSFDHFCWHSAQG-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.66
Rot. Bonds4

About 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane

1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane (PubChem CID 159610856) has the molecular formula C23H35FO2S and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane.

Molecular Properties

Compound Name1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane
PubChem CID159610856
Molecular FormulaC23H35FO2S
Molecular Weight394.60 g/mol
Exact Mass394.23
IUPAC Name1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane
SMILESCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35FO2S/c1-21(24,14-22-8-15-2-16(9-22)4-17(3-15)10-22)27(25,26)23-11-18-5-19(12-23)7-20(6-18)13-23/h15-20H,2-14H2,1H3
InChIKeyDOSFDHFCWHSAQG-UHFFFAOYSA-N
XLogP5.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane?
The IUPAC name of 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane (CID 159610856) is 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane.
What is the SMILES notation for 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane?
The canonical SMILES for 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane is CC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane?
The InChIKey is DOSFDHFCWHSAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO2S/c1-21(24,14-22-8-15-2-16(9-22)4-17(3-15)10-22)27(25,26)23-11-18-5-19(12-23)7-20(6-18)13-23/h15-20H,2-14H2,1H3.
What are the key properties of 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane?
1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane has a molecular weight of 394.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantylsulfonyl)-2-fluoropropyl]adamantane is sourced from PubChem (CID 159610856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).