2-(4-chlorophenyl)sulfanyloxypropanoic acid

C9H9ClO3S — CID 57373570

IUPAC2-(4-chlorophenyl)sulfanyloxypropanoic acid
SMILESCC(OSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C9H9ClO3S/c1-6(9(11)12)13-14-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChIKeyOFGFMYWNHNCKHW-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyloxypropanoic acid

2-(4-chlorophenyl)sulfanyloxypropanoic acid (PubChem CID 57373570) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyloxypropanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyloxypropanoic acid
PubChem CID57373570
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name2-(4-chlorophenyl)sulfanyloxypropanoic acid
SMILESCC(OSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C9H9ClO3S/c1-6(9(11)12)13-14-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChIKeyOFGFMYWNHNCKHW-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyloxypropanoate
CID 57373569
(4-chlorophenyl)sulfanyl acetate
CID 139466888
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
(2S)-2-[(4-chlorophenyl)carbamoyloxy]propanoic acid
CID 11042957
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid
CID 106107383
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
3-(4-chlorophenyl)sulfanyl-2-methylprop-2-enoic acid
CID 67544377
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyloxypropanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyloxypropanoic acid (CID 57373570) is 2-(4-chlorophenyl)sulfanyloxypropanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyloxypropanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyloxypropanoic acid is CC(OSc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyloxypropanoic acid?
The InChIKey is OFGFMYWNHNCKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-6(9(11)12)13-14-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(4-chlorophenyl)sulfanyloxypropanoic acid?
2-(4-chlorophenyl)sulfanyloxypropanoic acid has a molecular weight of 232.69 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyloxypropanoic acid is sourced from PubChem (CID 57373570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).