3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid

C12H9ClO4S — CID 155775214

IUPAC3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc(Cl)c1-c1ccccc1
InChIInChI=1S/C12H9ClO4S/c13-9-6-7-10(14)12(18(15,16)17)11(9)8-4-2-1-3-5-8/h1-7,14H,(H,15,16,17)
InChIKeyKMPBEMWXTVXJMX-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.96
Rot. Bonds2

About 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid

3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid (PubChem CID 155775214) has the molecular formula C12H9ClO4S and a molecular weight of 284.72 g/mol. Its IUPAC name is 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid
PubChem CID155775214
Molecular FormulaC12H9ClO4S
Molecular Weight284.72 g/mol
Exact Mass283.99
IUPAC Name3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc(Cl)c1-c1ccccc1
InChIInChI=1S/C12H9ClO4S/c13-9-6-7-10(14)12(18(15,16)17)11(9)8-4-2-1-3-5-8/h1-7,14H,(H,15,16,17)
InChIKeyKMPBEMWXTVXJMX-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid?
The IUPAC name of 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid (CID 155775214) is 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid is O=S(=O)(O)c1c(O)ccc(Cl)c1-c1ccccc1.
What is the InChIKey of 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid?
The InChIKey is KMPBEMWXTVXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4S/c13-9-6-7-10(14)12(18(15,16)17)11(9)8-4-2-1-3-5-8/h1-7,14H,(H,15,16,17).
What are the key properties of 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid?
3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid has a molecular weight of 284.72 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-hydroxy-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 155775214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).