2-(2,4-dichlorophenyl)pentyl methanesulfonate

C12H16Cl2O3S — CID 21499629

IUPAC2-(2,4-dichlorophenyl)pentyl methanesulfonate
SMILESCCCC(COS(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2O3S/c1-3-4-9(8-17-18(2,15)16)11-6-5-10(13)7-12(11)14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKAIVOIMLFWQCSQ-UHFFFAOYSA-N
MW311.23 g/mol
LogP3.85
Rot. Bonds6

About 2-(2,4-dichlorophenyl)pentyl methanesulfonate

2-(2,4-dichlorophenyl)pentyl methanesulfonate (PubChem CID 21499629) has the molecular formula C12H16Cl2O3S and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)pentyl methanesulfonate.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)pentyl methanesulfonate
PubChem CID21499629
Molecular FormulaC12H16Cl2O3S
Molecular Weight311.23 g/mol
Exact Mass310.02
IUPAC Name2-(2,4-dichlorophenyl)pentyl methanesulfonate
SMILESCCCC(COS(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2O3S/c1-3-4-9(8-17-18(2,15)16)11-6-5-10(13)7-12(11)14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKAIVOIMLFWQCSQ-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorobenzyl methanesulfonate
CID 10889455
3-(4-Chlorophenyl)propyl methanesulfonate
CID 13079705
2-(2,4-Dichlorophenyl)propane-1,3-diol
CID 15036421
(2,4-Dichlorophenyl)methyl methanesulfonate
CID 112694556
Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, 1-methanesulfonate
CID 121404038
[2-(2,4-Dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate
CID 21499633
Benzenemethanol, 2,4-dichloro-5-fluoro-, 1-methanesulfonate
CID 22387893
[4-(4-Chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate
CID 23315427
2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 54133423
3-(2-Chloro-4-fluorophenyl)propyl methanesulfonate
CID 59125352
3-(4-Chloro-2-fluorophenyl)propyl methanesulfonate
CID 59125362
2-Chloro-6-fluorophenethyl methanesulfonate
CID 86677554

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)pentyl methanesulfonate?
The IUPAC name of 2-(2,4-dichlorophenyl)pentyl methanesulfonate (CID 21499629) is 2-(2,4-dichlorophenyl)pentyl methanesulfonate.
What is the SMILES notation for 2-(2,4-dichlorophenyl)pentyl methanesulfonate?
The canonical SMILES for 2-(2,4-dichlorophenyl)pentyl methanesulfonate is CCCC(COS(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)pentyl methanesulfonate?
The InChIKey is KAIVOIMLFWQCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3S/c1-3-4-9(8-17-18(2,15)16)11-6-5-10(13)7-12(11)14/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)pentyl methanesulfonate?
2-(2,4-dichlorophenyl)pentyl methanesulfonate has a molecular weight of 311.23 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)pentyl methanesulfonate is sourced from PubChem (CID 21499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).