(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one

C20H31ClO3S — CID 134872298

IUPAC(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one
SMILESCCCCCC[C@](Cl)(C(=O)CCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H31ClO3S/c1-4-6-8-10-16-20(21,19(22)11-9-7-5-2)25(23,24)18-14-12-17(3)13-15-18/h12-15H,4-11,16H2,1-3H3/t20-/m1/s1
InChIKeySLMNQNCDBKPFFS-HXUWFJFHSA-N
MW386.99 g/mol
LogP5.82
Rot. Bonds12

About (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one

(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one (PubChem CID 134872298) has the molecular formula C20H31ClO3S and a molecular weight of 386.99 g/mol. Its IUPAC name is (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one.

Molecular Properties

Compound Name(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one
PubChem CID134872298
Molecular FormulaC20H31ClO3S
Molecular Weight386.99 g/mol
Exact Mass386.17
IUPAC Name(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one
SMILESCCCCCC[C@](Cl)(C(=O)CCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H31ClO3S/c1-4-6-8-10-16-20(21,19(22)11-9-7-5-2)25(23,24)18-14-12-17(3)13-15-18/h12-15H,4-11,16H2,1-3H3/t20-/m1/s1
InChIKeySLMNQNCDBKPFFS-HXUWFJFHSA-N
XLogP5.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.99
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one?
The IUPAC name of (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one (CID 134872298) is (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one.
What is the SMILES notation for (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one?
The canonical SMILES for (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one is CCCCCC[C@](Cl)(C(=O)CCCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one?
The InChIKey is SLMNQNCDBKPFFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H31ClO3S/c1-4-6-8-10-16-20(21,19(22)11-9-7-5-2)25(23,24)18-14-12-17(3)13-15-18/h12-15H,4-11,16H2,1-3H3/t20-/m1/s1.
What are the key properties of (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one?
(7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one has a molecular weight of 386.99 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-chloro-7-(4-methylphenyl)sulfonyltridecan-6-one is sourced from PubChem (CID 134872298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).