5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid

C13H10Cl2O5S — CID 3019369

IUPAC5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O
InChIInChI=1S/C13H10Cl2O5S/c14-9-1-2-11(16)7(4-9)3-8-5-10(15)6-12(13(8)17)21(18,19)20/h1-2,4-6,16-17H,3H2,(H,18,19,20)
InChIKeyHZCMTSWVWXUEDR-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.24
Rot. Bonds3

About 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid

5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid (PubChem CID 3019369) has the molecular formula C13H10Cl2O5S and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid
PubChem CID3019369
Molecular FormulaC13H10Cl2O5S
Molecular Weight349.19 g/mol
Exact Mass347.96
IUPAC Name5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O
InChIInChI=1S/C13H10Cl2O5S/c14-9-1-2-11(16)7(4-9)3-8-5-10(15)6-12(13(8)17)21(18,19)20/h1-2,4-6,16-17H,3H2,(H,18,19,20)
InChIKeyHZCMTSWVWXUEDR-UHFFFAOYSA-N
XLogP3.24
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid (CID 3019369) is 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid is O=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O.
What is the InChIKey of 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid?
The InChIKey is HZCMTSWVWXUEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O5S/c14-9-1-2-11(16)7(4-9)3-8-5-10(15)6-12(13(8)17)21(18,19)20/h1-2,4-6,16-17H,3H2,(H,18,19,20).
What are the key properties of 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid?
5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid has a molecular weight of 349.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 3019369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).