4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid

C10H9Cl3O5S — CID 43247032

IUPAC4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl3O5S/c11-9-6(18-5-1-2-8(14)15)3-4-7(10(9)12)19(13,16)17/h3-4H,1-2,5H2,(H,14,15)
InChIKeySLJVQOSWNIKFOT-UHFFFAOYSA-N
MW347.60 g/mol
LogP3.16
Rot. Bonds6

About 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid

4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid (PubChem CID 43247032) has the molecular formula C10H9Cl3O5S and a molecular weight of 347.60 g/mol. Its IUPAC name is 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
PubChem CID43247032
Molecular FormulaC10H9Cl3O5S
Molecular Weight347.60 g/mol
Exact Mass345.92
IUPAC Name4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl3O5S/c11-9-6(18-5-1-2-8(14)15)3-4-7(10(9)12)19(13,16)17/h3-4H,1-2,5H2,(H,14,15)
InChIKeySLJVQOSWNIKFOT-UHFFFAOYSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157190
2,3-dichloro-4-(2,2-difluoroethoxy)benzenesulfonyl chloride
CID 60922522
2,3-dichloro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82910055
4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
CID 43342347
3-(5-chlorosulfonylquinolin-8-yl)oxypropanoic acid
CID 43115657
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
CID 82912541
4-(4-chloronaphthalen-1-yl)oxybutanoic acid
CID 43351513
2,3-dichloro-4-(cyclohexylmethoxy)benzenesulfonyl chloride
CID 43134405
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
2,3-dichloro-4-(3-methylsulfonylpropoxy)benzenesulfonamide
CID 63191807
2,3-dichloro-4-(3-ethylsulfonylpropoxy)benzenesulfonamide
CID 65098440

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid?
The IUPAC name of 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid (CID 43247032) is 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid.
What is the SMILES notation for 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid?
The canonical SMILES for 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid is O=C(O)CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid?
The InChIKey is SLJVQOSWNIKFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O5S/c11-9-6(18-5-1-2-8(14)15)3-4-7(10(9)12)19(13,16)17/h3-4H,1-2,5H2,(H,14,15).
What are the key properties of 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid?
4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid has a molecular weight of 347.60 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid is sourced from PubChem (CID 43247032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).