3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride

C14H12Cl2O3S — CID 61372963

IUPAC3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)c1
InChIInChI=1S/C14H12Cl2O3S/c1-9-5-10(2)7-11(6-9)19-14-4-3-12(8-13(14)15)20(16,17)18/h3-8H,1-2H3
InChIKeyWKYPTYPPVNSYOW-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.68
Rot. Bonds3

About 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride

3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride (PubChem CID 61372963) has the molecular formula C14H12Cl2O3S and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
PubChem CID61372963
Molecular FormulaC14H12Cl2O3S
Molecular Weight331.22 g/mol
Exact Mass329.99
IUPAC Name3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)c1
InChIInChI=1S/C14H12Cl2O3S/c1-9-5-10(2)7-11(6-9)19-14-4-3-12(8-13(14)15)20(16,17)18/h3-8H,1-2H3
InChIKeyWKYPTYPPVNSYOW-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(3-methylphenoxy)benzenesulfonyl chloride
CID 61373146
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonamide
CID 61373703
3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride
CID 63649148
3-chloro-4-(4-chloro-3-fluorophenoxy)benzenesulfonyl chloride
CID 82717120
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
4-(3-chloro-5-methylphenoxy)benzenesulfonyl chloride
CID 143425071
3-chloro-4-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 61375214
4-(4-bromo-2-chlorophenoxy)benzenesulfonyl chloride
CID 43114279
3-chloro-4-(2-fluorophenoxy)benzenesulfonyl chloride
CID 61375597
6-(2-chloro-4-methylphenoxy)pyridine-3-sulfonyl chloride
CID 112572733
(1S)-1-[3-chloro-4-(3,5-dimethylphenoxy)phenyl]ethanol
CID 55183054
3-(2-chloro-4-fluorophenoxy)-5-methylaniline
CID 112648439

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride (CID 61372963) is 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride is Cc1cc(C)cc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride?
The InChIKey is WKYPTYPPVNSYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O3S/c1-9-5-10(2)7-11(6-9)19-14-4-3-12(8-13(14)15)20(16,17)18/h3-8H,1-2H3.
What are the key properties of 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride?
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride has a molecular weight of 331.22 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride is sourced from PubChem (CID 61372963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).