4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one

C14H21O8S3- — CID 153470133

IUPAC4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one
SMILESCS(=O)(=O)[C-](S(=O)(=O)C1CCC(=O)CC1)S(=O)(=O)C1CCC(=O)CC1
InChIInChI=1S/C14H21O8S3/c1-23(17,18)14(24(19,20)12-6-2-10(15)3-7-12)25(21,22)13-8-4-11(16)5-9-13/h12-13H,2-9H2,1H3/q-1
InChIKeyQLTOJCHPMZDPMQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP0.33
Rot. Bonds5

About 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one

4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one (PubChem CID 153470133) has the molecular formula C14H21O8S3- and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one
PubChem CID153470133
Molecular FormulaC14H21O8S3-
Molecular Weight413.52 g/mol
Exact Mass413.04
IUPAC Name4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one
SMILESCS(=O)(=O)[C-](S(=O)(=O)C1CCC(=O)CC1)S(=O)(=O)C1CCC(=O)CC1
InChIInChI=1S/C14H21O8S3/c1-23(17,18)14(24(19,20)12-6-2-10(15)3-7-12)25(21,22)13-8-4-11(16)5-9-13/h12-13H,2-9H2,1H3/q-1
InChIKeyQLTOJCHPMZDPMQ-UHFFFAOYSA-N
XLogP0.33
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one
CID 18359470
4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]cyclohexan-1-one
CID 165442299
N-[2-methyl-2-(4-oxocyclohexyl)propyl]methanesulfonamide
CID 18714022
methanesulfonic acid;piperidin-4-one
CID 155024087
4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one
CID 117037250
4,6-dimethylcyclooctan-1-one
CID 130038288
cyclopropanone;ethane
CID 90860291
4-trimethylsilyloxycyclohexan-1-one
CID 53439909
1-(dimethylsulfamoylamino)-4-oxocyclohexane
CID 43653005
4-tert-butylcyclohexan-1-one
CID 7392
4-dimethylbismuthanylcyclohexan-1-one
CID 87643885
4-(4-methoxycyclohexyl)cyclohexan-1-one
CID 22492944

Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one?
The IUPAC name of 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one (CID 153470133) is 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one?
The canonical SMILES for 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one is CS(=O)(=O)[C-](S(=O)(=O)C1CCC(=O)CC1)S(=O)(=O)C1CCC(=O)CC1.
What is the InChIKey of 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one?
The InChIKey is QLTOJCHPMZDPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O8S3/c1-23(17,18)14(24(19,20)12-6-2-10(15)3-7-12)25(21,22)13-8-4-11(16)5-9-13/h12-13H,2-9H2,1H3/q-1.
What are the key properties of 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one?
4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one has a molecular weight of 413.52 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonyl-(4-oxocyclohexyl)sulfonylmethyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 153470133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).