tetrasodium;heptane-1,3-disulfonate

C7H12Na4O6S2 — CID 58052974

IUPACtetrasodium;heptane-1,3-disulfonate
SMILES[CH2-]C[CH-]CC(CCS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H14O6S2.4Na/c1-2-3-4-7(15(11,12)13)5-6-14(8,9)10;;;;/h3,7H,1-2,4-6H2,(H,8,9,10)(H,11,12,13);;;;/q-2;4*+1/p-2
InChIKeyVAHCPARENGMGBG-UHFFFAOYSA-L
MW348.26 g/mol
LogP-12.33
Rot. Bonds7

About tetrasodium;heptane-1,3-disulfonate

tetrasodium;heptane-1,3-disulfonate (PubChem CID 58052974) has the molecular formula C7H12Na4O6S2 and a molecular weight of 348.26 g/mol. Its IUPAC name is tetrasodium;heptane-1,3-disulfonate.

Molecular Properties

Compound Nametetrasodium;heptane-1,3-disulfonate
PubChem CID58052974
Molecular FormulaC7H12Na4O6S2
Molecular Weight348.26 g/mol
Exact Mass347.97
IUPAC Nametetrasodium;heptane-1,3-disulfonate
SMILES[CH2-]C[CH-]CC(CCS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H14O6S2.4Na/c1-2-3-4-7(15(11,12)13)5-6-14(8,9)10;;;;/h3,7H,1-2,4-6H2,(H,8,9,10)(H,11,12,13);;;;/q-2;4*+1/p-2
InChIKeyVAHCPARENGMGBG-UHFFFAOYSA-L
XLogP-12.33
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 5-12.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;heptane-1,3-disulfonate?
The IUPAC name of tetrasodium;heptane-1,3-disulfonate (CID 58052974) is tetrasodium;heptane-1,3-disulfonate.
What is the SMILES notation for tetrasodium;heptane-1,3-disulfonate?
The canonical SMILES for tetrasodium;heptane-1,3-disulfonate is [CH2-]C[CH-]CC(CCS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;heptane-1,3-disulfonate?
The InChIKey is VAHCPARENGMGBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H14O6S2.4Na/c1-2-3-4-7(15(11,12)13)5-6-14(8,9)10;;;;/h3,7H,1-2,4-6H2,(H,8,9,10)(H,11,12,13);;;;/q-2;4*+1/p-2.
What are the key properties of tetrasodium;heptane-1,3-disulfonate?
tetrasodium;heptane-1,3-disulfonate has a molecular weight of 348.26 g/mol, XLogP of -12.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;heptane-1,3-disulfonate is sourced from PubChem (CID 58052974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).