[2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate

C19H21Cl2FO4S — CID 23039685

IUPAC[2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate
SMILESCCCC(COS(C)(=O)=O)(OCc1ccccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2FO4S/c1-3-10-19(13-26-27(2,23)24,16-9-8-15(20)11-17(16)21)25-12-14-6-4-5-7-18(14)22/h4-9,11H,3,10,12-13H2,1-2H3
InChIKeySIGXNSVVJBZKBE-UHFFFAOYSA-N
MW435.34 g/mol
LogP5.32
Rot. Bonds9

About [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate

[2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate (PubChem CID 23039685) has the molecular formula C19H21Cl2FO4S and a molecular weight of 435.34 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate
PubChem CID23039685
Molecular FormulaC19H21Cl2FO4S
Molecular Weight435.34 g/mol
Exact Mass434.05
IUPAC Name[2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate
SMILESCCCC(COS(C)(=O)=O)(OCc1ccccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2FO4S/c1-3-10-19(13-26-27(2,23)24,16-9-8-15(20)11-17(16)21)25-12-14-6-4-5-7-18(14)22/h4-9,11H,3,10,12-13H2,1-2H3
InChIKeySIGXNSVVJBZKBE-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.32
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

5-Benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257441
5-Benzyl-4-[(4-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257894
5-Benzyl-4-[(2-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257896
5-Benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257897
[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711876
[3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl methanesulfonate
CID 11175732
(2S)-2beta-(4-Chlorophenyl)-3-[1-(trifluoromethylsulfonyloxy)ethylidene]-5beta-phenyltetrahydrofuran
CID 11858517
[2-(2,4-Dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate
CID 21499633
2-(2,4-Dichlorophenyl)-2-(2-fluorobenzyloxy)-pentan-1-ol
CID 23039693
[(1E)-1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl] trifluoromethanesulfonate
CID 44192940
2-[(2-Chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate
CID 54558958
Methanesulfonic acid 3-(2-chloro-phenyl)-2-(2,4-difluorophenyl)-oxiranylmethyl ester
CID 54577621

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate (CID 23039685) is [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate is CCCC(COS(C)(=O)=O)(OCc1ccccc1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate?
The InChIKey is SIGXNSVVJBZKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FO4S/c1-3-10-19(13-26-27(2,23)24,16-9-8-15(20)11-17(16)21)25-12-14-6-4-5-7-18(14)22/h4-9,11H,3,10,12-13H2,1-2H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate?
[2-(2,4-dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate has a molecular weight of 435.34 g/mol, XLogP of 5.32, 9 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-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate is sourced from PubChem (CID 23039685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).