2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one

C20H22O5S2 — CID 555540

IUPAC2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O5S2/c21-19-14-8-7-9-16(19)15-20(26(22,23)17-10-3-1-4-11-17)27(24,25)18-12-5-2-6-13-18/h1-6,10-13,16,20H,7-9,14-15H2
InChIKeyRKNFZPNVRLPFTC-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.41
Rot. Bonds6

About 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one

2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one (PubChem CID 555540) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one
PubChem CID555540
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Name2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O5S2/c21-19-14-8-7-9-16(19)15-20(26(22,23)17-10-3-1-4-11-17)27(24,25)18-12-5-2-6-13-18/h1-6,10-13,16,20H,7-9,14-15H2
InChIKeyRKNFZPNVRLPFTC-UHFFFAOYSA-N
XLogP3.41
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012
Sulfonium, triphenyl-, 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate (1:1)
CID 21930749
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
4-(Benzenesulfonyl)-1-phenylbutane-1,3-dione
CID 237438
5-Phenyl-2-[(phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 2768905
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
1,3-Diphenyl-3-(phenylsulfonyl)propan-1-one
CID 2851103
3-(Tris(phenylthio)methyl)cyclohexanone
CID 329223
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
1-(Benzenesulfonyl)-1,3-diphenylpropan-2-one
CID 357758

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one (CID 555540) is 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one is O=C1CCCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one?
The InChIKey is RKNFZPNVRLPFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S2/c21-19-14-8-7-9-16(19)15-20(26(22,23)17-10-3-1-4-11-17)27(24,25)18-12-5-2-6-13-18/h1-6,10-13,16,20H,7-9,14-15H2.
What are the key properties of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one?
2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one has a molecular weight of 406.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(benzenesulfonyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 555540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).