1-phenylethane-1,1-disulfonic acid

C8H10O6S2 — CID 141098795

IUPAC1-phenylethane-1,1-disulfonic acid
SMILESCC(c1ccccc1)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H10O6S2/c1-8(15(9,10)11,16(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyRNIBSFXKZVHKOO-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.63
Rot. Bonds3

About 1-phenylethane-1,1-disulfonic acid

1-phenylethane-1,1-disulfonic acid (PubChem CID 141098795) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-phenylethane-1,1-disulfonic acid.

Molecular Properties

Compound Name1-phenylethane-1,1-disulfonic acid
PubChem CID141098795
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Name1-phenylethane-1,1-disulfonic acid
SMILESCC(c1ccccc1)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H10O6S2/c1-8(15(9,10)11,16(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyRNIBSFXKZVHKOO-UHFFFAOYSA-N
XLogP0.63
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethane-1,1-disulfonic acid?
The IUPAC name of 1-phenylethane-1,1-disulfonic acid (CID 141098795) is 1-phenylethane-1,1-disulfonic acid.
What is the SMILES notation for 1-phenylethane-1,1-disulfonic acid?
The canonical SMILES for 1-phenylethane-1,1-disulfonic acid is CC(c1ccccc1)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-phenylethane-1,1-disulfonic acid?
The InChIKey is RNIBSFXKZVHKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c1-8(15(9,10)11,16(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 1-phenylethane-1,1-disulfonic acid?
1-phenylethane-1,1-disulfonic acid has a molecular weight of 266.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethane-1,1-disulfonic acid is sourced from PubChem (CID 141098795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).