[benzenesulfonyl(difluoro)methyl]cyclododecane

C19H28F2O2S — CID 163297678

IUPAC[benzenesulfonyl(difluoro)methyl]cyclododecane
SMILESO=S(=O)(c1ccccc1)C(F)(F)C1CCCCCCCCCCC1
InChIInChI=1S/C19H28F2O2S/c20-19(21,24(22,23)18-15-11-8-12-16-18)17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-12,15-17H,1-7,9-10,13-14H2
InChIKeyCXAAPFYBHSWXQO-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.97
Rot. Bonds3

About [benzenesulfonyl(difluoro)methyl]cyclododecane

[benzenesulfonyl(difluoro)methyl]cyclododecane (PubChem CID 163297678) has the molecular formula C19H28F2O2S and a molecular weight of 358.49 g/mol. Its IUPAC name is [benzenesulfonyl(difluoro)methyl]cyclododecane.

Molecular Properties

Compound Name[benzenesulfonyl(difluoro)methyl]cyclododecane
PubChem CID163297678
Molecular FormulaC19H28F2O2S
Molecular Weight358.49 g/mol
Exact Mass358.18
IUPAC Name[benzenesulfonyl(difluoro)methyl]cyclododecane
SMILESO=S(=O)(c1ccccc1)C(F)(F)C1CCCCCCCCCCC1
InChIInChI=1S/C19H28F2O2S/c20-19(21,24(22,23)18-15-11-8-12-16-18)17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-12,15-17H,1-7,9-10,13-14H2
InChIKeyCXAAPFYBHSWXQO-UHFFFAOYSA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 21099424
US9771320, Example 7
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1-(2-Methylpropyl)-4-methylsulfonylbenzene
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CID 882246
1-Fluoro-4-(1-(4-(perfluoroethyl)phenyl)cyclopentylsulfonyl)benzene
CID 118212095
1-(Difluoromethylsulfonyl)-4-methylbenzene
CID 2308715
1-Phenyl-2-(trifluoromethylsulfonyl)benzene
CID 137651171
(Z)-(1-Fluoro-4-phenyl-but-1-ene-1-sulfonyl)-benzene
CID 23237156
(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
CID 586248
1-(Methylsulfinyl)-2-(1-butyl-2,2-difluorovinyl)benzene
CID 10988962
[4-(Benzenesulfonyl)-4,4-difluoro-1-phenylbutyl]benzene
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Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl(difluoro)methyl]cyclododecane?
The IUPAC name of [benzenesulfonyl(difluoro)methyl]cyclododecane (CID 163297678) is [benzenesulfonyl(difluoro)methyl]cyclododecane.
What is the SMILES notation for [benzenesulfonyl(difluoro)methyl]cyclododecane?
The canonical SMILES for [benzenesulfonyl(difluoro)methyl]cyclododecane is O=S(=O)(c1ccccc1)C(F)(F)C1CCCCCCCCCCC1.
What is the InChIKey of [benzenesulfonyl(difluoro)methyl]cyclododecane?
The InChIKey is CXAAPFYBHSWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O2S/c20-19(21,24(22,23)18-15-11-8-12-16-18)17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-12,15-17H,1-7,9-10,13-14H2.
What are the key properties of [benzenesulfonyl(difluoro)methyl]cyclododecane?
[benzenesulfonyl(difluoro)methyl]cyclododecane has a molecular weight of 358.49 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl(difluoro)methyl]cyclododecane is sourced from PubChem (CID 163297678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).