4-(1-carboxypropylsulfanyl)benzoic acid

C11H12O4S — CID 2876026

IUPAC4-(1-carboxypropylsulfanyl)benzoic acid
SMILESCCC(Sc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-2-9(11(14)15)16-8-5-3-7(4-6-8)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyHYLPMHRAJMQAET-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.34
Rot. Bonds5

About 4-(1-carboxypropylsulfanyl)benzoic acid

4-(1-carboxypropylsulfanyl)benzoic acid (PubChem CID 2876026) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(1-carboxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(1-carboxypropylsulfanyl)benzoic acid
PubChem CID2876026
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name4-(1-carboxypropylsulfanyl)benzoic acid
SMILESCCC(Sc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-2-9(11(14)15)16-8-5-3-7(4-6-8)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyHYLPMHRAJMQAET-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypropylsulfanyl)benzoic acid?
The IUPAC name of 4-(1-carboxypropylsulfanyl)benzoic acid (CID 2876026) is 4-(1-carboxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(1-carboxypropylsulfanyl)benzoic acid?
The canonical SMILES for 4-(1-carboxypropylsulfanyl)benzoic acid is CCC(Sc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-(1-carboxypropylsulfanyl)benzoic acid?
The InChIKey is HYLPMHRAJMQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-2-9(11(14)15)16-8-5-3-7(4-6-8)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(1-carboxypropylsulfanyl)benzoic acid?
4-(1-carboxypropylsulfanyl)benzoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 2876026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).