ethane-1,2-disulfonate

C2H4O6S2-2 — CID 3647008

IUPACethane-1,2-disulfonate
SMILESO=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeyAFAXGSQYZLGZPG-UHFFFAOYSA-L
MW188.18 g/mol
LogP-1.92
Rot. Bonds3

About ethane-1,2-disulfonate

ethane-1,2-disulfonate (PubChem CID 3647008) has the molecular formula C2H4O6S2-2 and a molecular weight of 188.18 g/mol. Its IUPAC name is ethane-1,2-disulfonate.

Molecular Properties

Compound Nameethane-1,2-disulfonate
PubChem CID3647008
Molecular FormulaC2H4O6S2-2
Molecular Weight188.18 g/mol
Exact Mass187.95
IUPAC Nameethane-1,2-disulfonate
SMILESO=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeyAFAXGSQYZLGZPG-UHFFFAOYSA-L
XLogP-1.92
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mesna
CID 23662354
2-Mercaptoethanesulfonate
CID 4077
Sodium 1,2-Ethanedisulfonate
CID 79220
Eprodisate Disodium
CID 6451143
Ethanesulfonate
CID 3717105
1,2-Ethanedisulfonic Acid
CID 8032
1-Methylsulfanylsulfonylethane
CID 485593
Ethane-1,2-disulfonyl dichloride
CID 12322398
1,2-Ethanedisulfonic acid, calcium salt (1:1)
CID 201029
Ethanesulfonic anhydride
CID 13982209
(2-Sulfonatoethyl)methanethiosulfonate
CID 23688468
1,2-Ethanedisulfonyl difluoride
CID 20036132

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-disulfonate?
The IUPAC name of ethane-1,2-disulfonate (CID 3647008) is ethane-1,2-disulfonate.
What is the SMILES notation for ethane-1,2-disulfonate?
The canonical SMILES for ethane-1,2-disulfonate is O=S(=O)([O-])CCS(=O)(=O)[O-].
What is the InChIKey of ethane-1,2-disulfonate?
The InChIKey is AFAXGSQYZLGZPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2.
What are the key properties of ethane-1,2-disulfonate?
ethane-1,2-disulfonate has a molecular weight of 188.18 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-disulfonate is sourced from PubChem (CID 3647008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).