2-(4-sulfophenyl)ethane-1,1-disulfonic acid

C8H10O9S3 — CID 57097391

IUPAC2-(4-sulfophenyl)ethane-1,1-disulfonic acid
SMILESO=S(=O)(O)c1ccc(CC(S(=O)(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O9S3/c9-18(10,11)7-3-1-6(2-4-7)5-8(19(12,13)14)20(15,16)17/h1-4,8H,5H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyBZAFUGPFPNUMRD-UHFFFAOYSA-N
MW346.36 g/mol
LogP-0.42
Rot. Bonds5

About 2-(4-sulfophenyl)ethane-1,1-disulfonic acid

2-(4-sulfophenyl)ethane-1,1-disulfonic acid (PubChem CID 57097391) has the molecular formula C8H10O9S3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-(4-sulfophenyl)ethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-(4-sulfophenyl)ethane-1,1-disulfonic acid
PubChem CID57097391
Molecular FormulaC8H10O9S3
Molecular Weight346.36 g/mol
Exact Mass345.95
IUPAC Name2-(4-sulfophenyl)ethane-1,1-disulfonic acid
SMILESO=S(=O)(O)c1ccc(CC(S(=O)(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C8H10O9S3/c9-18(10,11)7-3-1-6(2-4-7)5-8(19(12,13)14)20(15,16)17/h1-4,8H,5H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyBZAFUGPFPNUMRD-UHFFFAOYSA-N
XLogP-0.42
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-sulfophenyl)ethane-1,1-disulfonic acid?
The IUPAC name of 2-(4-sulfophenyl)ethane-1,1-disulfonic acid (CID 57097391) is 2-(4-sulfophenyl)ethane-1,1-disulfonic acid.
What is the SMILES notation for 2-(4-sulfophenyl)ethane-1,1-disulfonic acid?
The canonical SMILES for 2-(4-sulfophenyl)ethane-1,1-disulfonic acid is O=S(=O)(O)c1ccc(CC(S(=O)(=O)O)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-sulfophenyl)ethane-1,1-disulfonic acid?
The InChIKey is BZAFUGPFPNUMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9S3/c9-18(10,11)7-3-1-6(2-4-7)5-8(19(12,13)14)20(15,16)17/h1-4,8H,5H2,(H,9,10,11)(H,12,13,14)(H,15,16,17).
What are the key properties of 2-(4-sulfophenyl)ethane-1,1-disulfonic acid?
2-(4-sulfophenyl)ethane-1,1-disulfonic acid has a molecular weight of 346.36 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfophenyl)ethane-1,1-disulfonic acid is sourced from PubChem (CID 57097391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).