benzene;4-chlorobenzenesulfonic acid

C12H11ClO3S — CID 159988924

IUPACbenzene;4-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1.c1ccccc1
InChIInChI=1S/C6H5ClO3S.C6H6/c7-5-1-3-6(4-2-5)11(8,9)10;1-2-4-6-5-3-1/h1-4H,(H,8,9,10);1-6H
InChIKeyOGRRXZIUGFSEMU-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.27
Rot. Bonds1

About benzene;4-chlorobenzenesulfonic acid

benzene;4-chlorobenzenesulfonic acid (PubChem CID 159988924) has the molecular formula C12H11ClO3S and a molecular weight of 270.74 g/mol. Its IUPAC name is benzene;4-chlorobenzenesulfonic acid.

Molecular Properties

Compound Namebenzene;4-chlorobenzenesulfonic acid
PubChem CID159988924
Molecular FormulaC12H11ClO3S
Molecular Weight270.74 g/mol
Exact Mass270.01
IUPAC Namebenzene;4-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1.c1ccccc1
InChIInChI=1S/C6H5ClO3S.C6H6/c7-5-1-3-6(4-2-5)11(8,9)10;1-2-4-6-5-3-1/h1-4H,(H,8,9,10);1-6H
InChIKeyOGRRXZIUGFSEMU-UHFFFAOYSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.27
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

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CID 88780648
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Frequently Asked Questions

What is the IUPAC name of benzene;4-chlorobenzenesulfonic acid?
The IUPAC name of benzene;4-chlorobenzenesulfonic acid (CID 159988924) is benzene;4-chlorobenzenesulfonic acid.
What is the SMILES notation for benzene;4-chlorobenzenesulfonic acid?
The canonical SMILES for benzene;4-chlorobenzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)cc1.c1ccccc1.
What is the InChIKey of benzene;4-chlorobenzenesulfonic acid?
The InChIKey is OGRRXZIUGFSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S.C6H6/c7-5-1-3-6(4-2-5)11(8,9)10;1-2-4-6-5-3-1/h1-4H,(H,8,9,10);1-6H.
What are the key properties of benzene;4-chlorobenzenesulfonic acid?
benzene;4-chlorobenzenesulfonic acid has a molecular weight of 270.74 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-chlorobenzenesulfonic acid is sourced from PubChem (CID 159988924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).