1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane

C19H31FO2S — CID 161159176

IUPAC1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane
SMILESCC(F)(CC1CCCCC1)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31FO2S/c1-18(20,10-14-5-3-2-4-6-14)23(21,22)19-11-15-7-16(12-19)9-17(8-15)13-19/h14-17H,2-13H2,1H3
InChIKeyQVYWWNVGMGJNRY-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.03
Rot. Bonds4

About 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane

1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane (PubChem CID 161159176) has the molecular formula C19H31FO2S and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane.

Molecular Properties

Compound Name1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane
PubChem CID161159176
Molecular FormulaC19H31FO2S
Molecular Weight342.52 g/mol
Exact Mass342.20
IUPAC Name1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane
SMILESCC(F)(CC1CCCCC1)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31FO2S/c1-18(20,10-14-5-3-2-4-6-14)23(21,22)19-11-15-7-16(12-19)9-17(8-15)13-19/h14-17H,2-13H2,1H3
InChIKeyQVYWWNVGMGJNRY-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

Analyze 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane?
The IUPAC name of 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane (CID 161159176) is 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane.
What is the SMILES notation for 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane?
The canonical SMILES for 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane is CC(F)(CC1CCCCC1)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane?
The InChIKey is QVYWWNVGMGJNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FO2S/c1-18(20,10-14-5-3-2-4-6-14)23(21,22)19-11-15-7-16(12-19)9-17(8-15)13-19/h14-17H,2-13H2,1H3.
What are the key properties of 1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane?
1-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane 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-(1-cyclohexyl-2-fluoropropan-2-yl)sulfonyladamantane is sourced from PubChem (CID 161159176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).