[2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate

C13H18Cl2O4S — CID 23039678

IUPAC[2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate
SMILESCCCC(COS(C)(=O)=O)(OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2O4S/c1-4-7-13(18-2,9-19-20(3,16)17)11-6-5-10(14)8-12(11)15/h5-6,8H,4,7,9H2,1-3H3
InChIKeyGDPBELPVYZBJIM-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.61
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate

[2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate (PubChem CID 23039678) has the molecular formula C13H18Cl2O4S and a molecular weight of 341.26 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate
PubChem CID23039678
Molecular FormulaC13H18Cl2O4S
Molecular Weight341.26 g/mol
Exact Mass340.03
IUPAC Name[2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate
SMILESCCCC(COS(C)(=O)=O)(OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2O4S/c1-4-7-13(18-2,9-19-20(3,16)17)11-6-5-10(14)8-12(11)15/h5-6,8H,4,7,9H2,1-3H3
InChIKeyGDPBELPVYZBJIM-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-2-methoxypentan-1-ol
CID 23039737
2-(2,4-dichlorophenyl)-2-ethoxypentan-1-ol
CID 23039690
2-(2,4-dichlorophenyl)-2-propylpentan-1-amine
CID 63515518
2-(2,4-dichlorophenyl)-2-methylpropane-1-sulfonyl chloride
CID 82308452
3-(2,4-dichlorophenyl)pentan-3-amine
CID 60987757
2-chloro-2-(2,4-dichlorophenyl)propanal
CID 20571053
[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
CID 129384562
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
2,4-dichloro-N-(2-methoxy-2-phenylbutyl)benzamide
CID 90599532
2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
CID 118084157
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
3-(2,4-dichlorophenyl)-2-methylheptan-3-ol
CID 139474082

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate (CID 23039678) is [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate is CCCC(COS(C)(=O)=O)(OC)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate?
The InChIKey is GDPBELPVYZBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O4S/c1-4-7-13(18-2,9-19-20(3,16)17)11-6-5-10(14)8-12(11)15/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate?
[2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate has a molecular weight of 341.26 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-methoxypentyl] methanesulfonate is sourced from PubChem (CID 23039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).