3-chloro-2-phenylbenzenesulfonic acid

C12H9ClO3S — CID 54507114

IUPAC3-chloro-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Cl)c1-c1ccccc1
InChIInChI=1S/C12H9ClO3S/c13-10-7-4-8-11(17(14,15)16)12(10)9-5-2-1-3-6-9/h1-8H,(H,14,15,16)
InChIKeyYGMPFWOKCQIEBP-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.25
Rot. Bonds2

About 3-chloro-2-phenylbenzenesulfonic acid

3-chloro-2-phenylbenzenesulfonic acid (PubChem CID 54507114) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-chloro-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-2-phenylbenzenesulfonic acid
PubChem CID54507114
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name3-chloro-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Cl)c1-c1ccccc1
InChIInChI=1S/C12H9ClO3S/c13-10-7-4-8-11(17(14,15)16)12(10)9-5-2-1-3-6-9/h1-8H,(H,14,15,16)
InChIKeyYGMPFWOKCQIEBP-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-chlorobenzenesulfonic acid;hydride
CID 173108093
3-chloro-2-iodobenzenesulfonic acid
CID 151573815
2-[2-(2-chlorophenyl)phenyl]benzenesulfonic acid
CID 87704061
biphenylene-1,5-disulfonic acid
CID 165163925
2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid
CID 161100557
azulene;sulfuric acid
CID 172847947
3-docosyl-2-phenylbenzenesulfonic acid
CID 175338328
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
CID 141442999
azulene-1-sulfonic acid
CID 159727462
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
2-hydroxybenzoic acid;4-hydroxy-2,3-diphenylbenzenesulfonic acid
CID 160857482

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-phenylbenzenesulfonic acid?
The IUPAC name of 3-chloro-2-phenylbenzenesulfonic acid (CID 54507114) is 3-chloro-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-2-phenylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-2-phenylbenzenesulfonic acid is O=S(=O)(O)c1cccc(Cl)c1-c1ccccc1.
What is the InChIKey of 3-chloro-2-phenylbenzenesulfonic acid?
The InChIKey is YGMPFWOKCQIEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c13-10-7-4-8-11(17(14,15)16)12(10)9-5-2-1-3-6-9/h1-8H,(H,14,15,16).
What are the key properties of 3-chloro-2-phenylbenzenesulfonic acid?
3-chloro-2-phenylbenzenesulfonic acid has a molecular weight of 268.72 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 54507114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).