2-(4-chlorophenyl)sulfanyloxypropanoate

C9H8ClO3S- — CID 57373569

IUPAC2-(4-chlorophenyl)sulfanyloxypropanoate
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)/p-1
InChIKeyOFGFMYWNHNCKHW-UHFFFAOYSA-M
MW231.68 g/mol
LogP1.50
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyloxypropanoate

2-(4-chlorophenyl)sulfanyloxypropanoate (PubChem CID 57373569) has the molecular formula C9H8ClO3S- and a molecular weight of 231.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyloxypropanoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyloxypropanoate
PubChem CID57373569
Molecular FormulaC9H8ClO3S-
Molecular Weight231.68 g/mol
Exact Mass230.99
IUPAC Name2-(4-chlorophenyl)sulfanyloxypropanoate
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)/p-1
InChIKeyOFGFMYWNHNCKHW-UHFFFAOYSA-M
XLogP1.50
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyloxypropanoic acid
CID 57373570
2-(4-chlorophenoxy)propanoate
CID 4556388
(4-chlorophenyl)sulfanyl acetate
CID 139466888
(3R)-3-(4-chlorophenyl)sulfanylbutanoate
CID 7557534
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
2-[(4-chlorophenyl)methylideneamino]propanoate
CID 19426325
sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
(2R)-2-(4-chloroanilino)propanoate
CID 7152546
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyloxypropanoate?
The IUPAC name of 2-(4-chlorophenyl)sulfanyloxypropanoate (CID 57373569) is 2-(4-chlorophenyl)sulfanyloxypropanoate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyloxypropanoate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyloxypropanoate is CC(OSc1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of 2-(4-chlorophenyl)sulfanyloxypropanoate?
The InChIKey is OFGFMYWNHNCKHW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(4-chlorophenyl)sulfanyloxypropanoate?
2-(4-chlorophenyl)sulfanyloxypropanoate has a molecular weight of 231.68 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyloxypropanoate is sourced from PubChem (CID 57373569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).