2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid

C15H14Cl2O3S — CID 175332727

IUPAC2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(C)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C15H14Cl2O3S/c1-9-3-4-15(21(18,19)20)14(5-9)10(2)11-6-12(16)8-13(17)7-11/h3-8,10H,1-2H3,(H,18,19,20)
InChIKeyOTTBVMAHIBMDBJ-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.70
Rot. Bonds3

About 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid

2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid (PubChem CID 175332727) has the molecular formula C15H14Cl2O3S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
PubChem CID175332727
Molecular FormulaC15H14Cl2O3S
Molecular Weight345.25 g/mol
Exact Mass344.00
IUPAC Name2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(C)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C15H14Cl2O3S/c1-9-3-4-15(21(18,19)20)14(5-9)10(2)11-6-12(16)8-13(17)7-11/h3-8,10H,1-2H3,(H,18,19,20)
InChIKeyOTTBVMAHIBMDBJ-UHFFFAOYSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid (CID 175332727) is 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C(C)c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is OTTBVMAHIBMDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3S/c1-9-3-4-15(21(18,19)20)14(5-9)10(2)11-6-12(16)8-13(17)7-11/h3-8,10H,1-2H3,(H,18,19,20).
What are the key properties of 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid?
2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 345.25 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175332727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).