1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol

C10H13ClO4 — CID 171871896

IUPAC1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(O)cc(Cl)c1
InChIInChI=1S/C10H13ClO4/c11-7-3-6(4-8(13)5-7)10(15)9(14)1-2-12/h3-5,9-10,12-15H,1-2H2
InChIKeyJSZNROCXONAPRM-UHFFFAOYSA-N
MW232.66 g/mol
LogP0.82
Rot. Bonds4

About 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol

1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol (PubChem CID 171871896) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
PubChem CID171871896
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(O)cc(Cl)c1
InChIInChI=1S/C10H13ClO4/c11-7-3-6(4-8(13)5-7)10(15)9(14)1-2-12/h3-5,9-10,12-15H,1-2H2
InChIKeyJSZNROCXONAPRM-UHFFFAOYSA-N
XLogP0.82
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
1-(2,6-dimethyl-4-pyridinyl)butane-1,2,4-triol
CID 171872037
1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872259
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171872253
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
2-(3-chloro-5-hydroxyphenyl)-2-hydroxyacetic acid
CID 72775330
1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872046
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol (CID 171871896) is 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol is OCCC(O)C(O)c1cc(O)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol?
The InChIKey is JSZNROCXONAPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4/c11-7-3-6(4-8(13)5-7)10(15)9(14)1-2-12/h3-5,9-10,12-15H,1-2H2.
What are the key properties of 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol?
1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol has a molecular weight of 232.66 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171871896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).