9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid

C17H25ClO4S — CID 70396517

IUPAC9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid
SMILESO=C(O)CCCCCCCCS(=O)(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClO4S/c18-16-10-8-15(9-11-16)12-14-23(21,22)13-6-4-2-1-3-5-7-17(19)20/h8-11H,1-7,12-14H2,(H,19,20)
InChIKeyZLJSKZZPJRGCCV-UHFFFAOYSA-N
MW360.90 g/mol
LogP4.11
Rot. Bonds12

About 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid

9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid (PubChem CID 70396517) has the molecular formula C17H25ClO4S and a molecular weight of 360.90 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid
PubChem CID70396517
Molecular FormulaC17H25ClO4S
Molecular Weight360.90 g/mol
Exact Mass360.12
IUPAC Name9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid
SMILESO=C(O)CCCCCCCCS(=O)(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClO4S/c18-16-10-8-15(9-11-16)12-14-23(21,22)13-6-4-2-1-3-5-7-17(19)20/h8-11H,1-7,12-14H2,(H,19,20)
InChIKeyZLJSKZZPJRGCCV-UHFFFAOYSA-N
XLogP4.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)propylsulfonyl]ethanol
CID 71972664
8-benzylsulfonyloctanoic acid
CID 66874848
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
(4-chlorophenyl)-[4-(2-ethylsulfonylethyl)phenyl]methanone
CID 54377224
5-[2-(4-chlorophenyl)ethyl-methylamino]pentanoic acid
CID 115219153
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690
3-(4-chlorophenyl)propanoic acid;guanidine
CID 69413371
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid?
The IUPAC name of 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid (CID 70396517) is 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid.
What is the SMILES notation for 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid?
The canonical SMILES for 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid is O=C(O)CCCCCCCCS(=O)(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid?
The InChIKey is ZLJSKZZPJRGCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO4S/c18-16-10-8-15(9-11-16)12-14-23(21,22)13-6-4-2-1-3-5-7-17(19)20/h8-11H,1-7,12-14H2,(H,19,20).
What are the key properties of 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid?
9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid has a molecular weight of 360.90 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid is sourced from PubChem (CID 70396517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).