diphenyl ethane-1,2-disulfonate

C14H14O6S2 — CID 4219954

IUPACdiphenyl ethane-1,2-disulfonate
SMILESO=S(=O)(CCS(=O)(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H14O6S2/c15-21(16,19-13-7-3-1-4-8-13)11-12-22(17,18)20-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyBMMAMSYHVLNKPY-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.80
Rot. Bonds7

About diphenyl ethane-1,2-disulfonate

diphenyl ethane-1,2-disulfonate (PubChem CID 4219954) has the molecular formula C14H14O6S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is diphenyl ethane-1,2-disulfonate.

Molecular Properties

Compound Namediphenyl ethane-1,2-disulfonate
PubChem CID4219954
Molecular FormulaC14H14O6S2
Molecular Weight342.39 g/mol
Exact Mass342.02
IUPAC Namediphenyl ethane-1,2-disulfonate
SMILESO=S(=O)(CCS(=O)(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H14O6S2/c15-21(16,19-13-7-3-1-4-8-13)11-12-22(17,18)20-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyBMMAMSYHVLNKPY-UHFFFAOYSA-N
XLogP1.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492
phenyl dodecane-1-sulfonate;titanium
CID 174899934
phenyl 2-deuterioethanesulfonate
CID 174539680
phenyl 2-diethoxyphosphanylethanesulfonate
CID 90443588
phenyl 3-oxohexane-1-sulfonate
CID 102166879
phenyl 2-piperidin-1-ium-1-ylethanesulfonate
CID 2252463
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
phenyl 3-azidopropane-1-sulfonate
CID 174965112
phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate
CID 86976759

Frequently Asked Questions

What is the IUPAC name of diphenyl ethane-1,2-disulfonate?
The IUPAC name of diphenyl ethane-1,2-disulfonate (CID 4219954) is diphenyl ethane-1,2-disulfonate.
What is the SMILES notation for diphenyl ethane-1,2-disulfonate?
The canonical SMILES for diphenyl ethane-1,2-disulfonate is O=S(=O)(CCS(=O)(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenyl ethane-1,2-disulfonate?
The InChIKey is BMMAMSYHVLNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S2/c15-21(16,19-13-7-3-1-4-8-13)11-12-22(17,18)20-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of diphenyl ethane-1,2-disulfonate?
diphenyl ethane-1,2-disulfonate has a molecular weight of 342.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl ethane-1,2-disulfonate is sourced from PubChem (CID 4219954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).