[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate

C15H24O4S — CID 134880951

IUPAC[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](OC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O4S/c1-4-5-6-7-8-15(18-3)19-20(16,17)14-11-9-13(2)10-12-14/h9-12,15H,4-8H2,1-3H3/t15-/m0/s1
InChIKeyRPHKCRDYRGYZGL-HNNXBMFYSA-N
MW300.42 g/mol
LogP3.64
Rot. Bonds9

About [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate

[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate (PubChem CID 134880951) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
PubChem CID134880951
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](OC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O4S/c1-4-5-6-7-8-15(18-3)19-20(16,17)14-11-9-13(2)10-12-14/h9-12,15H,4-8H2,1-3H3/t15-/m0/s1
InChIKeyRPHKCRDYRGYZGL-HNNXBMFYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate (CID 134880951) is [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate is CCCCCC[C@@H](OC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate?
The InChIKey is RPHKCRDYRGYZGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-4-5-6-7-8-15(18-3)19-20(16,17)14-11-9-13(2)10-12-14/h9-12,15H,4-8H2,1-3H3/t15-/m0/s1.
What are the key properties of [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate?
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate has a molecular weight of 300.42 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134880951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).