1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane

C19H31FO2S — CID 159610855

IUPAC1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane
SMILESCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C19H31FO2S/c1-18(20,23(21,22)17-5-3-2-4-6-17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,2-13H2,1H3
InChIKeySUMHWMVQGGGBBH-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.03
Rot. Bonds4

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

1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane (PubChem CID 159610855) has the molecular formula C19H31FO2S and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane.

Molecular Properties

Compound Name1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane
PubChem CID159610855
Molecular FormulaC19H31FO2S
Molecular Weight342.52 g/mol
Exact Mass342.20
IUPAC Name1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane
SMILESCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C19H31FO2S/c1-18(20,23(21,22)17-5-3-2-4-6-17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,2-13H2,1H3
InChIKeySUMHWMVQGGGBBH-UHFFFAOYSA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Adamantylsulfonyl)adamantane
CID 57448421
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
2-(1-Adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
CID 139294457
2-(1-Adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid
CID 139294463
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
1-[2-(1,1-Difluoroethylsulfonyl)ethyl]adamantane
CID 157265959
1-[2-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)ethyl]adamantane
CID 157460405
1-(1,1-Difluoroethylsulfonylmethyl)adamantane
CID 157517657
1-(2-Fluorobutan-2-ylsulfonyl)adamantane
CID 159610851

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane?
The IUPAC name of 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane (CID 159610855) is 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane.
What is the SMILES notation for 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane?
The canonical SMILES for 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane is CC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane?
The InChIKey is SUMHWMVQGGGBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FO2S/c1-18(20,23(21,22)17-5-3-2-4-6-17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,2-13H2,1H3.
What are the key properties of 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane?
1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane has a molecular weight of 342.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylsulfonyl-2-fluoropropyl)adamantane is sourced from PubChem (CID 159610855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).