4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate

C14H13ClO3S — CID 220702

IUPAC(4-chloro-3-methylphenyl) 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)Cl)C
InChIInChI=1S/C14H13ClO3S/c1-10-3-6-13(7-4-10)19(16,17)18-12-5-8-14(15)11(2)9-12/h3-9H,1-2H3
InChIKeyCGPJEKIQZSYWLP-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.40
Rot. Bonds3

About 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate

4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate (PubChem CID 220702) has the molecular formula C14H13ClO3S and a molecular weight of 296.80 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate
PubChem CID220702
Molecular FormulaC14H13ClO3S
Molecular Weight296.80 g/mol
Exact Mass296.03
IUPAC Name(4-chloro-3-methylphenyl) 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)Cl)C
InChIInChI=1S/C14H13ClO3S/c1-10-3-6-13(7-4-10)19(16,17)18-12-5-8-14(15)11(2)9-12/h3-9H,1-2H3
InChIKeyCGPJEKIQZSYWLP-UHFFFAOYSA-N
XLogP4.40
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Fenson
CID 6636
2,4-Dichlorophenyl para-toluenesulfonate
CID 220814
Phenyl p-toluenesulfonate
CID 223146
4-Chlorophenyl 2-phenylethenesulfonate
CID 5889656
3-Methylphenyl 4-methylbenzene-1-sulfonate
CID 347813
Benzenemethanesulfonic acid, 4-chloro-3,5-dimethylphenyl ester
CID 3047356
3-Methylphenyl benzenesulfonate
CID 347808
2-Chlorophenyl 4-methylbenzenesulfonate
CID 221506
4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
4-Methylphenyl 4-chlorobenzenesulfonate
CID 504160
Benzenesulfonic acid, dimethyl-, 4-chloro-3,5-dimethylphenyl ester
CID 3047363
Benzenesulfonic acid, chloro-, 4-chloro-3,5-dimethylphenyl ester
CID 3047364

Frequently Asked Questions

What is the IUPAC name of 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate?
The IUPAC name of 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate (CID 220702) is (4-chloro-3-methylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate?
The canonical SMILES for 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate is CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)Cl)C.
What is the InChIKey of 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate?
The InChIKey is CGPJEKIQZSYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-10-3-6-13(7-4-10)19(16,17)18-12-5-8-14(15)11(2)9-12/h3-9H,1-2H3.
What are the key properties of 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate?
4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate has a molecular weight of 296.80 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate is sourced from PubChem (CID 220702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).