3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid

C11H14Cl2O4S — CID 88683157

IUPAC3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid
SMILESCCC(CCS(=O)(=O)O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2O4S/c1-2-9(5-6-18(14,15)16)17-11-4-3-8(12)7-10(11)13/h3-4,7,9H,2,5-6H2,1H3,(H,14,15,16)
InChIKeyCBJQXFAJWJROTC-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.43
Rot. Bonds6

About 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid

3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid (PubChem CID 88683157) has the molecular formula C11H14Cl2O4S and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid
PubChem CID88683157
Molecular FormulaC11H14Cl2O4S
Molecular Weight313.20 g/mol
Exact Mass312.00
IUPAC Name3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid
SMILESCCC(CCS(=O)(=O)O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2O4S/c1-2-9(5-6-18(14,15)16)17-11-4-3-8(12)7-10(11)13/h3-4,7,9H,2,5-6H2,1H3,(H,14,15,16)
InChIKeyCBJQXFAJWJROTC-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
2,4-dichloro-1-(1-chlorohexan-2-yloxy)benzene
CID 70463022
N-tert-butyl-2-(2,4-dichlorophenoxy)butan-1-amine
CID 63497352
N,N-di(butan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 4617435
(3R)-3-(2,4-dichlorophenoxy)-N-methylhexan-1-amine;hydrochloride
CID 69456701
N-[2-(2,4-dichlorophenoxy)butyl]-N-ethylaniline
CID 70632627
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
CID 175933797
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid?
The IUPAC name of 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid (CID 88683157) is 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid?
The canonical SMILES for 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid is CCC(CCS(=O)(=O)O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid?
The InChIKey is CBJQXFAJWJROTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O4S/c1-2-9(5-6-18(14,15)16)17-11-4-3-8(12)7-10(11)13/h3-4,7,9H,2,5-6H2,1H3,(H,14,15,16).
What are the key properties of 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid?
3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid has a molecular weight of 313.20 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)pentane-1-sulfonic acid is sourced from PubChem (CID 88683157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).