2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid

C12H18Cl2O4S — CID 88843036

IUPAC2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
SMILESCCCC(CO)c1ccc(Cl)cc1Cl.CS(=O)(=O)O
InChIInChI=1S/C11H14Cl2O.CH4O3S/c1-2-3-8(7-14)10-5-4-9(12)6-11(10)13;1-5(2,3)4/h4-6,8,14H,2-3,7H2,1H3;1H3,(H,2,3,4)
InChIKeyHPTHEOWREODYNP-UHFFFAOYSA-N
MW329.25 g/mol
LogP3.37
Rot. Bonds4

About 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid

2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid (PubChem CID 88843036) has the molecular formula C12H18Cl2O4S and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
PubChem CID88843036
Molecular FormulaC12H18Cl2O4S
Molecular Weight329.25 g/mol
Exact Mass328.03
IUPAC Name2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
SMILESCCCC(CO)c1ccc(Cl)cc1Cl.CS(=O)(=O)O
InChIInChI=1S/C11H14Cl2O.CH4O3S/c1-2-3-8(7-14)10-5-4-9(12)6-11(10)13;1-5(2,3)4/h4-6,8,14H,2-3,7H2,1H3;1H3,(H,2,3,4)
InChIKeyHPTHEOWREODYNP-UHFFFAOYSA-N
XLogP3.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-1-octan-4-ylbenzene
CID 130458080
2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid
CID 88842519
3-amino-2-(2,4-dichlorophenyl)propan-1-ol
CID 79684863
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
2-(2-chlorophenyl)-3-(4-chlorophenyl)propan-1-ol;methanesulfonic acid
CID 88843067
3-(2,4-dichlorophenyl)-2-phenylpropan-1-ol;methanesulfonic acid
CID 88843715
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpentan-1-amine
CID 43095140
5-(4-chloro-2-methylphenoxy)-2-(2,4-dichlorophenyl)pentan-1-ol
CID 23315448
(2S)-2-(decylamino)-2-(2,4-dichlorophenyl)ethanol
CID 151807018
(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
N-[1-(2,4-dichlorophenyl)ethyl]ethanesulfonamide
CID 47108536
1-(1-bromohexan-2-yl)-2,4-dichlorobenzene
CID 141179146

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid (CID 88843036) is 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid is CCCC(CO)c1ccc(Cl)cc1Cl.CS(=O)(=O)O.
What is the InChIKey of 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid?
The InChIKey is HPTHEOWREODYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O.CH4O3S/c1-2-3-8(7-14)10-5-4-9(12)6-11(10)13;1-5(2,3)4/h4-6,8,14H,2-3,7H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid?
2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid has a molecular weight of 329.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid is sourced from PubChem (CID 88843036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).