4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid

C11H12O5S — CID 23009893

IUPAC4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)CSCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O5S/c12-10(13)7-17-6-5-16-9-3-1-8(2-4-9)11(14)15/h1-4H,5-7H2,(H,12,13)(H,14,15)
InChIKeyOWRXDOTXIGBIMA-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.58
Rot. Bonds7

About 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid

4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid (PubChem CID 23009893) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
PubChem CID23009893
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)CSCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O5S/c12-10(13)7-17-6-5-16-9-3-1-8(2-4-9)11(14)15/h1-4H,5-7H2,(H,12,13)(H,14,15)
InChIKeyOWRXDOTXIGBIMA-UHFFFAOYSA-N
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
CID 43242208
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
CID 43091595
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid (CID 23009893) is 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid is O=C(O)CSCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid?
The InChIKey is OWRXDOTXIGBIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-10(13)7-17-6-5-16-9-3-1-8(2-4-9)11(14)15/h1-4H,5-7H2,(H,12,13)(H,14,15).
What are the key properties of 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid?
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid is sourced from PubChem (CID 23009893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).