5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid

C11H13ClO5 — CID 171872580

IUPAC5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C(O)C(O)CCO
InChIInChI=1S/C11H13ClO5/c12-6-1-2-7(8(5-6)11(16)17)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)
InChIKeyOUTKIKBDKYZKJW-UHFFFAOYSA-N
MW260.67 g/mol
LogP0.81
Rot. Bonds5

About 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid

5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid (PubChem CID 171872580) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
PubChem CID171872580
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C(O)C(O)CCO
InChIInChI=1S/C11H13ClO5/c12-6-1-2-7(8(5-6)11(16)17)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)
InChIKeyOUTKIKBDKYZKJW-UHFFFAOYSA-N
XLogP0.81
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
CID 171872843
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid?
The IUPAC name of 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid (CID 171872580) is 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid is O=C(O)c1cc(Cl)ccc1C(O)C(O)CCO.
What is the InChIKey of 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid?
The InChIKey is OUTKIKBDKYZKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c12-6-1-2-7(8(5-6)11(16)17)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2,(H,16,17).
What are the key properties of 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid?
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid has a molecular weight of 260.67 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid is sourced from PubChem (CID 171872580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).