3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride

C13H10Cl2O3S2 — CID 63649148

IUPAC3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl2O3S2/c1-19-10-4-2-9(3-5-10)18-13-7-6-11(8-12(13)14)20(15,16)17/h2-8H,1H3
InChIKeyPPRWOKNFGXODSP-UHFFFAOYSA-N
MW349.26 g/mol
LogP4.78
Rot. Bonds4

About 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride

3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride (PubChem CID 63649148) has the molecular formula C13H10Cl2O3S2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride
PubChem CID63649148
Molecular FormulaC13H10Cl2O3S2
Molecular Weight349.26 g/mol
Exact Mass347.94
IUPAC Name3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl2O3S2/c1-19-10-4-2-9(3-5-10)18-13-7-6-11(8-12(13)14)20(15,16)17/h2-8H,1H3
InChIKeyPPRWOKNFGXODSP-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(4-chloro-3-fluorophenoxy)benzenesulfonyl chloride
CID 82717120
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
CID 61372963
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
4-(4-bromo-2-chlorophenoxy)benzenesulfonyl chloride
CID 43114279
3-chloro-4-(3-methylphenoxy)benzenesulfonyl chloride
CID 61373146
1-chloro-2-(4-methylsulfanylphenoxy)benzene
CID 141024023
6-(4-methylsulfanylphenoxy)pyridine-3-sulfonyl chloride
CID 112572747
3-chloro-4-(2-fluorophenoxy)benzenesulfonyl chloride
CID 61375597
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
3-chloro-4-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 61375214
4-(2,4-dichlorophenoxy)benzenesulfonamide
CID 43342686
4-(4-chlorosulfonylphenoxy)benzenesulfonyl chloride
CID 8484

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride (CID 63649148) is 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride is CSc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride?
The InChIKey is PPRWOKNFGXODSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S2/c1-19-10-4-2-9(3-5-10)18-13-7-6-11(8-12(13)14)20(15,16)17/h2-8H,1H3.
What are the key properties of 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride?
3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride has a molecular weight of 349.26 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride is sourced from PubChem (CID 63649148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).