propane-1,3-disulfonate

C3H6O6S2-2 — CID 7567277

IUPACpropane-1,3-disulfonate
SMILESO=S(=O)([O-])CCCS(=O)(=O)[O-]
InChIInChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/p-2
InChIKeyMGNVWUDMMXZUDI-UHFFFAOYSA-L
MW202.21 g/mol
LogP-1.53
Rot. Bonds4

About propane-1,3-disulfonate

propane-1,3-disulfonate (PubChem CID 7567277) has the molecular formula C3H6O6S2-2 and a molecular weight of 202.21 g/mol. Its IUPAC name is propane-1,3-disulfonate.

Molecular Properties

Compound Namepropane-1,3-disulfonate
PubChem CID7567277
Molecular FormulaC3H6O6S2-2
Molecular Weight202.21 g/mol
Exact Mass201.96
IUPAC Namepropane-1,3-disulfonate
SMILESO=S(=O)([O-])CCCS(=O)(=O)[O-]
InChIInChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/p-2
InChIKeyMGNVWUDMMXZUDI-UHFFFAOYSA-L
XLogP-1.53
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.53
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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Frequently Asked Questions

What is the IUPAC name of propane-1,3-disulfonate?
The IUPAC name of propane-1,3-disulfonate (CID 7567277) is propane-1,3-disulfonate.
What is the SMILES notation for propane-1,3-disulfonate?
The canonical SMILES for propane-1,3-disulfonate is O=S(=O)([O-])CCCS(=O)(=O)[O-].
What is the InChIKey of propane-1,3-disulfonate?
The InChIKey is MGNVWUDMMXZUDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/p-2.
What are the key properties of propane-1,3-disulfonate?
propane-1,3-disulfonate has a molecular weight of 202.21 g/mol, XLogP of -1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-disulfonate is sourced from PubChem (CID 7567277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).