3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid

C16H19ClO4S — CID 71430717

IUPAC3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCCc1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C15H15ClO.CH4O3S/c16-15-10-4-8-13(14(15)9-5-11-17)12-6-2-1-3-7-12;1-5(2,3)4/h1-4,6-8,10,17H,5,9,11H2;1H3,(H,2,3,4)
InChIKeyAXXJKNDOZFFPCE-UHFFFAOYSA-N
MW342.84 g/mol
LogP3.44
Rot. Bonds4

About 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid

3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid (PubChem CID 71430717) has the molecular formula C16H19ClO4S and a molecular weight of 342.84 g/mol. Its IUPAC name is 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid
PubChem CID71430717
Molecular FormulaC16H19ClO4S
Molecular Weight342.84 g/mol
Exact Mass342.07
IUPAC Name3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCCc1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C15H15ClO.CH4O3S/c16-15-10-4-8-13(14(15)9-5-11-17)12-6-2-1-3-7-12;1-5(2,3)4/h1-4,6-8,10,17H,5,9,11H2;1H3,(H,2,3,4)
InChIKeyAXXJKNDOZFFPCE-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 84733648
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CID 171525544

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid?
The IUPAC name of 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid (CID 71430717) is 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid.
What is the SMILES notation for 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid?
The canonical SMILES for 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid is CS(=O)(=O)O.OCCCc1c(Cl)cccc1-c1ccccc1.
What is the InChIKey of 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid?
The InChIKey is AXXJKNDOZFFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO.CH4O3S/c16-15-10-4-8-13(14(15)9-5-11-17)12-6-2-1-3-7-12;1-5(2,3)4/h1-4,6-8,10,17H,5,9,11H2;1H3,(H,2,3,4).
What are the key properties of 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid?
3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid has a molecular weight of 342.84 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-phenylphenyl)propan-1-ol;methanesulfonic acid is sourced from PubChem (CID 71430717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).