5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid

C13H17ClO5S — CID 43123552

IUPAC5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCCC(=O)O
InChIInChI=1S/C13H17ClO5S/c1-9-7-11(20(14,17)18)8-10(2)13(9)19-6-4-3-5-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyPBEMSEUBIYYVKS-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.86
Rot. Bonds7

About 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid

5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid (PubChem CID 43123552) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
PubChem CID43123552
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCCC(=O)O
InChIInChI=1S/C13H17ClO5S/c1-9-7-11(20(14,17)18)8-10(2)13(9)19-6-4-3-5-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyPBEMSEUBIYYVKS-UHFFFAOYSA-N
XLogP2.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.86
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

5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 114525006
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
CID 82911686
4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82910359
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
3-(2,6-dimethyl-4-sulfamoylphenoxy)propanamide
CID 82913119

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid?
The IUPAC name of 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid (CID 43123552) is 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid.
What is the SMILES notation for 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid?
The canonical SMILES for 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCCCCC(=O)O.
What is the InChIKey of 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid?
The InChIKey is PBEMSEUBIYYVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-9-7-11(20(14,17)18)8-10(2)13(9)19-6-4-3-5-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid?
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid has a molecular weight of 320.79 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid is sourced from PubChem (CID 43123552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).