2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate

C24H17O7S3- — CID 23212003

IUPAC2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1-c1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18O7S3/c25-32(26,18-9-3-1-4-10-18)20-15-16-22(21-13-7-8-14-23(21)34(29,30)31)24(17-20)33(27,28)19-11-5-2-6-12-19/h1-17H,(H,29,30,31)/p-1
InChIKeySPXDWZBEOZYXFV-UHFFFAOYSA-M
MW513.59 g/mol
LogP3.92
Rot. Bonds6

About 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate

2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate (PubChem CID 23212003) has the molecular formula C24H17O7S3- and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate
PubChem CID23212003
Molecular FormulaC24H17O7S3-
Molecular Weight513.59 g/mol
Exact Mass513.01
IUPAC Name2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1-c1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18O7S3/c25-32(26,18-9-3-1-4-10-18)20-15-16-22(21-13-7-8-14-23(21)34(29,30)31)24(17-20)33(27,28)19-11-5-2-6-12-19/h1-17H,(H,29,30,31)/p-1
InChIKeySPXDWZBEOZYXFV-UHFFFAOYSA-M
XLogP3.92
TPSA125.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate?
The IUPAC name of 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate (CID 23212003) is 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate.
What is the SMILES notation for 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate?
The canonical SMILES for 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1-c1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate?
The InChIKey is SPXDWZBEOZYXFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18O7S3/c25-32(26,18-9-3-1-4-10-18)20-15-16-22(21-13-7-8-14-23(21)34(29,30)31)24(17-20)33(27,28)19-11-5-2-6-12-19/h1-17H,(H,29,30,31)/p-1.
What are the key properties of 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate?
2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate has a molecular weight of 513.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate is sourced from PubChem (CID 23212003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).