cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one

C22H24O4S — CID 25163012

IUPACcis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O4S/c1-17(23)15-19-11-8-14-21(24)22(19,16-18-9-4-2-5-10-18)27(25,26)20-12-6-3-7-13-20/h2-7,9-10,12-13,19H,8,11,14-16H2,1H3/t19-,22-/m1/s1
InChIKeyGXDHIKOLLQTYBK-DENIHFKCSA-N
MW384.50 g/mol
LogP3.79
Rot. Bonds6

About cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one

cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 25163012) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID25163012
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Namecis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O4S/c1-17(23)15-19-11-8-14-21(24)22(19,16-18-9-4-2-5-10-18)27(25,26)20-12-6-3-7-13-20/h2-7,9-10,12-13,19H,8,11,14-16H2,1H3/t19-,22-/m1/s1
InChIKeyGXDHIKOLLQTYBK-DENIHFKCSA-N
XLogP3.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one (CID 25163012) is cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)C[C@H]1CCCC(=O)[C@]1(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is GXDHIKOLLQTYBK-DENIHFKCSA-N. The full InChI is InChI=1S/C22H24O4S/c1-17(23)15-19-11-8-14-21(24)22(19,16-18-9-4-2-5-10-18)27(25,26)20-12-6-3-7-13-20/h2-7,9-10,12-13,19H,8,11,14-16H2,1H3/t19-,22-/m1/s1.
What are the key properties of cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one?
cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 384.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 25163012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).