2-(4-chlorophenoxy)ethanol;methanesulfonic acid

C9H13ClO5S — CID 71365177

IUPAC2-(4-chlorophenoxy)ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCOc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClO2.CH4O3S/c9-7-1-3-8(4-2-7)11-6-5-10;1-5(2,3)4/h1-4,10H,5-6H2;1H3,(H,2,3,4)
InChIKeyLZVWUDLUOIXPEN-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.22
Rot. Bonds3

About 2-(4-chlorophenoxy)ethanol;methanesulfonic acid

2-(4-chlorophenoxy)ethanol;methanesulfonic acid (PubChem CID 71365177) has the molecular formula C9H13ClO5S and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethanol;methanesulfonic acid
PubChem CID71365177
Molecular FormulaC9H13ClO5S
Molecular Weight268.72 g/mol
Exact Mass268.02
IUPAC Name2-(4-chlorophenoxy)ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCOc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClO2.CH4O3S/c9-7-1-3-8(4-2-7)11-6-5-10;1-5(2,3)4/h1-4,10H,5-6H2;1H3,(H,2,3,4)
InChIKeyLZVWUDLUOIXPEN-UHFFFAOYSA-N
XLogP1.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 162335780
CID 162335780
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404
(4-chlorophenyl)-[4-(3-hydroxypropoxy)phenyl]methanone
CID 70878263
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331
4-chloro-N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 25037622
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol
CID 59739465
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
2,4-dichloro-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 111116219
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethanol;methanesulfonic acid?
The IUPAC name of 2-(4-chlorophenoxy)ethanol;methanesulfonic acid (CID 71365177) is 2-(4-chlorophenoxy)ethanol;methanesulfonic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)ethanol;methanesulfonic acid?
The canonical SMILES for 2-(4-chlorophenoxy)ethanol;methanesulfonic acid is CS(=O)(=O)O.OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethanol;methanesulfonic acid?
The InChIKey is LZVWUDLUOIXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2.CH4O3S/c9-7-1-3-8(4-2-7)11-6-5-10;1-5(2,3)4/h1-4,10H,5-6H2;1H3,(H,2,3,4).
What are the key properties of 2-(4-chlorophenoxy)ethanol;methanesulfonic acid?
2-(4-chlorophenoxy)ethanol;methanesulfonic acid has a molecular weight of 268.72 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethanol;methanesulfonic acid is sourced from PubChem (CID 71365177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).