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

C16H20O4S — CID 25163011

IUPACcis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-12(17)11-13-7-6-10-15(18)16(13,2)21(19,20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyDJOUZVNXLPZATM-CZUORRHYSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds4

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

cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 25163011) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID25163011
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namecis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-12(17)11-13-7-6-10-15(18)16(13,2)21(19,20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyDJOUZVNXLPZATM-CZUORRHYSA-N
XLogP2.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
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-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one (CID 25163011) is cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is DJOUZVNXLPZATM-CZUORRHYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-12(17)11-13-7-6-10-15(18)16(13,2)21(19,20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one?
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.57, 4 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-methyl-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 25163011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).