2,6-bis(4-chlorophenyl)benzenesulfonic acid

C18H12Cl2O3S — CID 174866893

IUPAC2,6-bis(4-chlorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(-c2ccc(Cl)cc2)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2O3S/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)24(21,22)23)13-6-10-15(20)11-7-13/h1-11H,(H,21,22,23)
InChIKeyUSDCOKSQCODYOM-UHFFFAOYSA-N
MW379.26 g/mol
LogP5.57
Rot. Bonds3

About 2,6-bis(4-chlorophenyl)benzenesulfonic acid

2,6-bis(4-chlorophenyl)benzenesulfonic acid (PubChem CID 174866893) has the molecular formula C18H12Cl2O3S and a molecular weight of 379.26 g/mol. Its IUPAC name is 2,6-bis(4-chlorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-bis(4-chlorophenyl)benzenesulfonic acid
PubChem CID174866893
Molecular FormulaC18H12Cl2O3S
Molecular Weight379.26 g/mol
Exact Mass377.99
IUPAC Name2,6-bis(4-chlorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(-c2ccc(Cl)cc2)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2O3S/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)24(21,22)23)13-6-10-15(20)11-7-13/h1-11H,(H,21,22,23)
InChIKeyUSDCOKSQCODYOM-UHFFFAOYSA-N
XLogP5.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.26
LogP ≤ 55.57
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

2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid
CID 87444552
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
CID 154370865
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
2-(hydroxymethyl)-6-phenylbenzenesulfonic acid
CID 20561624
1-[2-(4-chlorophenyl)phenyl]fluoren-9-one
CID 130380105
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-(2-chlorophenyl)benzenesulfonic acid
CID 82134205
2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid
CID 88632159
1,4,9,12-tetrakis(4-chlorophenyl)tetraphenylene
CID 102232436
2,6-difluorobenzenesulfonic acid
CID 14766952

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-chlorophenyl)benzenesulfonic acid?
The IUPAC name of 2,6-bis(4-chlorophenyl)benzenesulfonic acid (CID 174866893) is 2,6-bis(4-chlorophenyl)benzenesulfonic acid.
What is the SMILES notation for 2,6-bis(4-chlorophenyl)benzenesulfonic acid?
The canonical SMILES for 2,6-bis(4-chlorophenyl)benzenesulfonic acid is O=S(=O)(O)c1c(-c2ccc(Cl)cc2)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2,6-bis(4-chlorophenyl)benzenesulfonic acid?
The InChIKey is USDCOKSQCODYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O3S/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)24(21,22)23)13-6-10-15(20)11-7-13/h1-11H,(H,21,22,23).
What are the key properties of 2,6-bis(4-chlorophenyl)benzenesulfonic acid?
2,6-bis(4-chlorophenyl)benzenesulfonic acid has a molecular weight of 379.26 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-chlorophenyl)benzenesulfonic acid is sourced from PubChem (CID 174866893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).