1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane

C16H27FO2S — CID 161159175

IUPAC1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane
SMILESCC(C)S(=O)(=O)C(C)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27FO2S/c1-11(2)20(18,19)15(3,17)10-16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14H,4-10H2,1-3H3
InChIKeyAEBDAFAPVWTVLS-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.10
Rot. Bonds4

About 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane

1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane (PubChem CID 161159175) has the molecular formula C16H27FO2S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane.

Molecular Properties

Compound Name1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane
PubChem CID161159175
Molecular FormulaC16H27FO2S
Molecular Weight302.45 g/mol
Exact Mass302.17
IUPAC Name1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane
SMILESCC(C)S(=O)(=O)C(C)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27FO2S/c1-11(2)20(18,19)15(3,17)10-16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14H,4-10H2,1-3H3
InChIKeyAEBDAFAPVWTVLS-UHFFFAOYSA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
2-(1-Adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid
CID 139293562
2-(1-Adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
CID 139294457
2-(1-Adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid
CID 139294463
1-(1-Adamantyl)-1-fluoropropane-1-sulfonate
CID 145839380
3-(1-Adamantyl)-1-fluoropropane-1-sulfonate
CID 155624082
4-(3-Fluoro-1-adamantyl)butane-1-sulfonate
CID 166570782
1-(2,2-Difluoro-2-methylsulfonylethyl)adamantane
CID 167691325
1-(1,1,2,2-Tetrafluoro-2-methylsulfonylethyl)adamantane
CID 167691326
1-(Trifluoromethylsulfonylmethyl)adamantane
CID 175373173
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane?
The IUPAC name of 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane (CID 161159175) is 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane.
What is the SMILES notation for 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane?
The canonical SMILES for 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane is CC(C)S(=O)(=O)C(C)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane?
The InChIKey is AEBDAFAPVWTVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO2S/c1-11(2)20(18,19)15(3,17)10-16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14H,4-10H2,1-3H3.
What are the key properties of 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane?
1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane has a molecular weight of 302.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2-propan-2-ylsulfonylpropyl)adamantane is sourced from PubChem (CID 161159175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).