sodium 6-hydroxy-2-methylheptane-3-sulfonate

C8H17NaO4S — CID 139610245

IUPACsodium 6-hydroxy-2-methylheptane-3-sulfonate
SMILESCC(O)CCC(C(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-6(2)8(13(10,11)12)5-4-7(3)9;/h6-9H,4-5H2,1-3H3,(H,10,11,12);/q;+1/p-1
InChIKeyZQWWFGHNBAVPSA-UHFFFAOYSA-M
MW232.28 g/mol
LogP-2.28
Rot. Bonds5

About sodium 6-hydroxy-2-methylheptane-3-sulfonate

sodium 6-hydroxy-2-methylheptane-3-sulfonate (PubChem CID 139610245) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium 6-hydroxy-2-methylheptane-3-sulfonate.

Molecular Properties

Compound Namesodium 6-hydroxy-2-methylheptane-3-sulfonate
PubChem CID139610245
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium 6-hydroxy-2-methylheptane-3-sulfonate
SMILESCC(O)CCC(C(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-6(2)8(13(10,11)12)5-4-7(3)9;/h6-9H,4-5H2,1-3H3,(H,10,11,12);/q;+1/p-1
InChIKeyZQWWFGHNBAVPSA-UHFFFAOYSA-M
XLogP-2.28
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 6-hydroxy-2-methylheptane-3-sulfonate?
The IUPAC name of sodium 6-hydroxy-2-methylheptane-3-sulfonate (CID 139610245) is sodium 6-hydroxy-2-methylheptane-3-sulfonate.
What is the SMILES notation for sodium 6-hydroxy-2-methylheptane-3-sulfonate?
The canonical SMILES for sodium 6-hydroxy-2-methylheptane-3-sulfonate is CC(O)CCC(C(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 6-hydroxy-2-methylheptane-3-sulfonate?
The InChIKey is ZQWWFGHNBAVPSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-6(2)8(13(10,11)12)5-4-7(3)9;/h6-9H,4-5H2,1-3H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 6-hydroxy-2-methylheptane-3-sulfonate?
sodium 6-hydroxy-2-methylheptane-3-sulfonate has a molecular weight of 232.28 g/mol, XLogP of -2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-hydroxy-2-methylheptane-3-sulfonate is sourced from PubChem (CID 139610245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).