3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one

C18H27ClO3S — CID 15647884

IUPAC3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one
SMILESCCCCCCC(=O)C(Cl)(C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27ClO3S/c1-5-6-7-8-9-17(20)18(19,14(2)3)23(21,22)16-12-10-15(4)11-13-16/h10-14H,5-9H2,1-4H3
InChIKeyNEIGLFKWQORZKU-UHFFFAOYSA-N
MW358.93 g/mol
LogP4.90
Rot. Bonds9

About 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one

3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one (PubChem CID 15647884) has the molecular formula C18H27ClO3S and a molecular weight of 358.93 g/mol. Its IUPAC name is 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one.

Molecular Properties

Compound Name3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one
PubChem CID15647884
Molecular FormulaC18H27ClO3S
Molecular Weight358.93 g/mol
Exact Mass358.14
IUPAC Name3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one
SMILESCCCCCCC(=O)C(Cl)(C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27ClO3S/c1-5-6-7-8-9-17(20)18(19,14(2)3)23(21,22)16-12-10-15(4)11-13-16/h10-14H,5-9H2,1-4H3
InChIKeyNEIGLFKWQORZKU-UHFFFAOYSA-N
XLogP4.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.93
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
CID 12957087
[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate
CID 88678779
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
hexanoic acid;1,4-xylene
CID 23205671
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
CID 23176150
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 102300698
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one?
The IUPAC name of 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one (CID 15647884) is 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one.
What is the SMILES notation for 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one?
The canonical SMILES for 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one is CCCCCCC(=O)C(Cl)(C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one?
The InChIKey is NEIGLFKWQORZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO3S/c1-5-6-7-8-9-17(20)18(19,14(2)3)23(21,22)16-12-10-15(4)11-13-16/h10-14H,5-9H2,1-4H3.
What are the key properties of 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one?
3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one has a molecular weight of 358.93 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one is sourced from PubChem (CID 15647884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).