1-(2-ethylsulfonyl-2-fluoropropyl)adamantane

C15H25FO2S — CID 161159173

IUPAC1-(2-ethylsulfonyl-2-fluoropropyl)adamantane
SMILESCCS(=O)(=O)C(C)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25FO2S/c1-3-19(17,18)14(2,16)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,3-10H2,1-2H3
InChIKeyIMFADGMMEPHSIQ-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.71
Rot. Bonds4

About 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane

1-(2-ethylsulfonyl-2-fluoropropyl)adamantane (PubChem CID 161159173) has the molecular formula C15H25FO2S and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane.

Molecular Properties

Compound Name1-(2-ethylsulfonyl-2-fluoropropyl)adamantane
PubChem CID161159173
Molecular FormulaC15H25FO2S
Molecular Weight288.43 g/mol
Exact Mass288.16
IUPAC Name1-(2-ethylsulfonyl-2-fluoropropyl)adamantane
SMILESCCS(=O)(=O)C(C)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25FO2S/c1-3-19(17,18)14(2,16)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,3-10H2,1-2H3
InChIKeyIMFADGMMEPHSIQ-UHFFFAOYSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Methylsulfonyl)adamantane
CID 23539962
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
(Adamantan-1-yl)methanesulfonyl fluoride
CID 139363292
3-(1-Adamantyl)-1-fluoropropane-1-sulfonic acid
CID 139523667
4-(1-Adamantyl)-2-fluorobutane-1-sulfonic acid
CID 139525472
1-(1-Adamantyl)-1-fluoropropane-1-sulfonate
CID 145839380
3-(1-Adamantyl)-1-fluoropropane-1-sulfonate
CID 155624082
2-(1-Adamantyl)-2,2-difluoroethanesulfonate
CID 155764726
4-(3-Fluoro-1-adamantyl)butane-1-sulfonate
CID 166570782

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane?
The IUPAC name of 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane (CID 161159173) is 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane.
What is the SMILES notation for 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane?
The canonical SMILES for 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane is CCS(=O)(=O)C(C)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane?
The InChIKey is IMFADGMMEPHSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FO2S/c1-3-19(17,18)14(2,16)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane?
1-(2-ethylsulfonyl-2-fluoropropyl)adamantane has a molecular weight of 288.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonyl-2-fluoropropyl)adamantane is sourced from PubChem (CID 161159173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).