2-ethylbenzene-1,4-disulfonic acid

C8H10O6S2 — CID 57045221

IUPAC2-ethylbenzene-1,4-disulfonic acid
SMILESCCc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C8H10O6S2/c1-2-6-5-7(15(9,10)11)3-4-8(6)16(12,13)14/h3-5H,2H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyPISVRZXMVTYTGA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.74
Rot. Bonds3

About 2-ethylbenzene-1,4-disulfonic acid

2-ethylbenzene-1,4-disulfonic acid (PubChem CID 57045221) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-ethylbenzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-ethylbenzene-1,4-disulfonic acid
PubChem CID57045221
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Name2-ethylbenzene-1,4-disulfonic acid
SMILESCCc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C8H10O6S2/c1-2-6-5-7(15(9,10)11)3-4-8(6)16(12,13)14/h3-5H,2H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyPISVRZXMVTYTGA-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzene-1,4-disulfonic acid?
The IUPAC name of 2-ethylbenzene-1,4-disulfonic acid (CID 57045221) is 2-ethylbenzene-1,4-disulfonic acid.
What is the SMILES notation for 2-ethylbenzene-1,4-disulfonic acid?
The canonical SMILES for 2-ethylbenzene-1,4-disulfonic acid is CCc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-ethylbenzene-1,4-disulfonic acid?
The InChIKey is PISVRZXMVTYTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c1-2-6-5-7(15(9,10)11)3-4-8(6)16(12,13)14/h3-5H,2H2,1H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 2-ethylbenzene-1,4-disulfonic acid?
2-ethylbenzene-1,4-disulfonic acid has a molecular weight of 266.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzene-1,4-disulfonic acid is sourced from PubChem (CID 57045221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).