(2,4-dimethylphenyl) 4-chlorobenzenesulfonate

C14H13ClO3S — CID 21210270

IUPAC(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C14H13ClO3S/c1-10-3-8-14(11(2)9-10)18-19(16,17)13-6-4-12(15)5-7-13/h3-9H,1-2H3
InChIKeyKYTZWGOMLHQANQ-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.72
Rot. Bonds3

About (2,4-dimethylphenyl) 4-chlorobenzenesulfonate

(2,4-dimethylphenyl) 4-chlorobenzenesulfonate (PubChem CID 21210270) has the molecular formula C14H13ClO3S and a molecular weight of 296.78 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
PubChem CID21210270
Molecular FormulaC14H13ClO3S
Molecular Weight296.78 g/mol
Exact Mass296.03
IUPAC Name(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C14H13ClO3S/c1-10-3-8-14(11(2)9-10)18-19(16,17)13-6-4-12(15)5-7-13/h3-9H,1-2H3
InChIKeyKYTZWGOMLHQANQ-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.72
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

(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
CID 23347909
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
sodium (4-chloro-2-methylphenyl) sulfate
CID 169436162
[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
CID 54772144
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
CID 4770033
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207903
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
CID 11305230
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (2,4-dimethylphenyl) 4-chlorobenzenesulfonate (CID 21210270) is (2,4-dimethylphenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2,4-dimethylphenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2,4-dimethylphenyl) 4-chlorobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 4-chlorobenzenesulfonate?
The InChIKey is KYTZWGOMLHQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-10-3-8-14(11(2)9-10)18-19(16,17)13-6-4-12(15)5-7-13/h3-9H,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 4-chlorobenzenesulfonate?
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate has a molecular weight of 296.78 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 21210270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).