[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate

C18H20Cl2O4S — CID 125466027

IUPAC[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate
SMILESCOc1ccc(CC[C@H](COS(C)(=O)=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H20Cl2O4S/c1-23-16-8-4-13(5-9-16)3-6-14(12-24-25(2,21)22)17-10-7-15(19)11-18(17)20/h4-5,7-11,14H,3,6,12H2,1-2H3/t14-/m1/s1
InChIKeyKMBQTJGMRZBQHT-CQSZACIVSA-N
MW403.33 g/mol
LogP4.69
Rot. Bonds8

About [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate

[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate (PubChem CID 125466027) has the molecular formula C18H20Cl2O4S and a molecular weight of 403.33 g/mol. Its IUPAC name is [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate
PubChem CID125466027
Molecular FormulaC18H20Cl2O4S
Molecular Weight403.33 g/mol
Exact Mass402.05
IUPAC Name[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate
SMILESCOc1ccc(CC[C@H](COS(C)(=O)=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H20Cl2O4S/c1-23-16-8-4-13(5-9-16)3-6-14(12-24-25(2,21)22)17-10-7-15(19)11-18(17)20/h4-5,7-11,14H,3,6,12H2,1-2H3/t14-/m1/s1
InChIKeyKMBQTJGMRZBQHT-CQSZACIVSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.69
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

(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile
CID 125465890
[(2R)-3-(2-chlorophenyl)-2-(2,4-dichlorophenyl)propyl] methanesulfonate
CID 129384568
[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
CID 129384562
[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate
CID 129384796
2-chloro-1-[1-chloro-3-(4-methoxyphenyl)propyl]-4-methoxybenzene
CID 63434589
1-(5-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114886007
[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate
CID 21499495
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
1-(2-chlorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 65446088
2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 3120270
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate?
The IUPAC name of [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate (CID 125466027) is [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate is COc1ccc(CC[C@H](COS(C)(=O)=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate?
The InChIKey is KMBQTJGMRZBQHT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20Cl2O4S/c1-23-16-8-4-13(5-9-16)3-6-14(12-24-25(2,21)22)17-10-7-15(19)11-18(17)20/h4-5,7-11,14H,3,6,12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate?
[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate has a molecular weight of 403.33 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate is sourced from PubChem (CID 125466027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).