[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate

C19H23ClO3S — CID 88753459

IUPAC[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CCc1ccccc1)CCc1ccccc1Cl
InChIInChI=1S/C19H23ClO3S/c1-24(21,22)23-15-17(12-11-16-7-3-2-4-8-16)13-14-18-9-5-6-10-19(18)20/h2-10,17H,11-15H2,1H3
InChIKeyWIAAGYYFYFDBHJ-UHFFFAOYSA-N
MW366.91 g/mol
LogP4.50
Rot. Bonds9

About [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate

[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate (PubChem CID 88753459) has the molecular formula C19H23ClO3S and a molecular weight of 366.91 g/mol. Its IUPAC name is [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate
PubChem CID88753459
Molecular FormulaC19H23ClO3S
Molecular Weight366.91 g/mol
Exact Mass366.11
IUPAC Name[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CCc1ccccc1)CCc1ccccc1Cl
InChIInChI=1S/C19H23ClO3S/c1-24(21,22)23-15-17(12-11-16-7-3-2-4-8-16)13-14-18-9-5-6-10-19(18)20/h2-10,17H,11-15H2,1H3
InChIKeyWIAAGYYFYFDBHJ-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 54.50
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

[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate
CID 22562330
(2-benzyl-3-hydroxypropyl) methanesulfonate
CID 22447796
1-chloro-2-(2-phenylethyl)benzene
CID 21495838
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
[(2R)-3-(2-chlorophenyl)-2-(2,4-dichlorophenyl)propyl] methanesulfonate
CID 129384568
(2S)-N-benzyl-2-[(2-chlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 51946927
(2-methylsulfonyloxy-4-naphthalen-1-ylbutyl) methanesulfonate
CID 15280577
(2-benzylphenyl)methyl methanesulfonate
CID 10446159
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate
CID 54373516
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate?
The IUPAC name of [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate (CID 88753459) is [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate.
What is the SMILES notation for [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate?
The canonical SMILES for [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate is CS(=O)(=O)OCC(CCc1ccccc1)CCc1ccccc1Cl.
What is the InChIKey of [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate?
The InChIKey is WIAAGYYFYFDBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO3S/c1-24(21,22)23-15-17(12-11-16-7-3-2-4-8-16)13-14-18-9-5-6-10-19(18)20/h2-10,17H,11-15H2,1H3.
What are the key properties of [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate?
[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate has a molecular weight of 366.91 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate is sourced from PubChem (CID 88753459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).