disodium;propane-1,2-disulfonate

C3H6Na2O6S2 — CID 23131501

IUPACdisodium;propane-1,2-disulfonate
SMILESCC(CS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C3H8O6S2.2Na/c1-3(11(7,8)9)2-10(4,5)6;;/h3H,2H2,1H3,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2
InChIKeyKRAPYTMAJKGNKP-UHFFFAOYSA-L
MW248.19 g/mol
LogP-7.53
Rot. Bonds3

About disodium;propane-1,2-disulfonate

disodium;propane-1,2-disulfonate (PubChem CID 23131501) has the molecular formula C3H6Na2O6S2 and a molecular weight of 248.19 g/mol. Its IUPAC name is disodium;propane-1,2-disulfonate.

Molecular Properties

Compound Namedisodium;propane-1,2-disulfonate
PubChem CID23131501
Molecular FormulaC3H6Na2O6S2
Molecular Weight248.19 g/mol
Exact Mass247.94
IUPAC Namedisodium;propane-1,2-disulfonate
SMILESCC(CS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C3H8O6S2.2Na/c1-3(11(7,8)9)2-10(4,5)6;;/h3H,2H2,1H3,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2
InChIKeyKRAPYTMAJKGNKP-UHFFFAOYSA-L
XLogP-7.53
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-7.53
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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Related Compounds

sodium;1-aminoethanesulfonate;ethene
CID 162261200
2-methylbut-3-yne-1-sulfonate
CID 19042311
sodium;ethanesulfonate;hydrate
CID 23680479
nickel(2+);bis(propane-2-sulfonate)
CID 18692784
2,3-bis(sulfanyl)butane-1,4-disulfonate
CID 22922961
bis(tetramethylphosphanium);sulfate
CID 87132356
sodium 2,3-bis(sulfanyl)propane-1-sulfonate
CID 2724039
1-aminoethanesulfonate;triethylazanium
CID 141340656
2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate
CID 164995668
trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
1-bromoethanesulfonate
CID 22728676
potassium 2-hydroxybutane-1-sulfonate
CID 59092896

Frequently Asked Questions

What is the IUPAC name of disodium;propane-1,2-disulfonate?
The IUPAC name of disodium;propane-1,2-disulfonate (CID 23131501) is disodium;propane-1,2-disulfonate.
What is the SMILES notation for disodium;propane-1,2-disulfonate?
The canonical SMILES for disodium;propane-1,2-disulfonate is CC(CS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;propane-1,2-disulfonate?
The InChIKey is KRAPYTMAJKGNKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8O6S2.2Na/c1-3(11(7,8)9)2-10(4,5)6;;/h3H,2H2,1H3,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;propane-1,2-disulfonate?
disodium;propane-1,2-disulfonate has a molecular weight of 248.19 g/mol, XLogP of -7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;propane-1,2-disulfonate is sourced from PubChem (CID 23131501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).