2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid

C11H11ClO4S — CID 134657560

IUPAC2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CCCl)c1cc(S)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H11ClO4S/c12-2-1-9(13)6-3-7(5-8(17)4-6)10(14)11(15)16/h3-5,10,14,17H,1-2H2,(H,15,16)
InChIKeyGCLDINJFZSTBDC-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid

2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 134657560) has the molecular formula C11H11ClO4S and a molecular weight of 274.73 g/mol. Its IUPAC name is 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
PubChem CID134657560
Molecular FormulaC11H11ClO4S
Molecular Weight274.73 g/mol
Exact Mass274.01
IUPAC Name2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CCCl)c1cc(S)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H11ClO4S/c12-2-1-9(13)6-3-7(5-8(17)4-6)10(14)11(15)16/h3-5,10,14,17H,1-2H2,(H,15,16)
InChIKeyGCLDINJFZSTBDC-UHFFFAOYSA-N
XLogP1.90
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
CID 134655933
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 118813258
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656662
2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
2-[3-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 134657212
3-chloro-1-[3-(difluoromethyl)-5-hydroxyphenyl]propan-1-one
CID 134626058
2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656322

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid (CID 134657560) is 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid is O=C(CCCl)c1cc(S)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is GCLDINJFZSTBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c12-2-1-9(13)6-3-7(5-8(17)4-6)10(14)11(15)16/h3-5,10,14,17H,1-2H2,(H,15,16).
What are the key properties of 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid?
2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 274.73 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).