sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate

C10H21NaO4S — CID 23668756

IUPACsodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate
SMILESCC(C)CCCC(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h8-11H,4-7H2,1-3H3,(H,12,13,14);/q;+1/p-1
InChIKeyVEXXEVGEYIMTSB-UHFFFAOYSA-M
MW260.33 g/mol
LogP-1.29
Rot. Bonds7

About sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate

sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate (PubChem CID 23668756) has the molecular formula C10H21NaO4S and a molecular weight of 260.33 g/mol. Its IUPAC name is sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate
PubChem CID23668756
Molecular FormulaC10H21NaO4S
Molecular Weight260.33 g/mol
Exact Mass260.11
IUPAC Namesodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate
SMILESCC(C)CCCC(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h8-11H,4-7H2,1-3H3,(H,12,13,14);/q;+1/p-1
InChIKeyVEXXEVGEYIMTSB-UHFFFAOYSA-M
XLogP-1.29
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-1.29
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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Related Compounds

Sodium 1-hydroxytetradecane-1-sulphonate
CID 23662593
Sodium hydroxydodecane-1-sulfonate
CID 23662867
Sodium alpha-hydroxycyclopentaneethanesulphonate
CID 23685006
Sodium;1-hydroxytetradecane-2-sulfonate
CID 87076053
Sodium 11-hydroxy-undecane-1-sulfonate
CID 101976239
Sodium 1-hydroxynonane-2-sulfonate
CID 87070000
8-Hydroxyoctane-1-sulfonic acid sodium salt
CID 87381152
Sodium 14-hydroxytetradecane-1-sulfonate
CID 87381197
Sodium 1-hydroxydecane-1-sulfonate
CID 87381280
Sodium 6-hydroxy-2-methylheptane-3-sulfonate
CID 139610245
Sodium 1-hydroxydodecane-1-sulfonic acid
CID 54611405
2-Ethylhexanol Sulfonsaure
CID 129631717

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate (CID 23668756) is sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate is CC(C)CCCC(C)CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate?
The InChIKey is VEXXEVGEYIMTSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h8-11H,4-7H2,1-3H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate?
sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate has a molecular weight of 260.33 g/mol, XLogP of -1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3,7-dimethyloctane-1-sulfonate is sourced from PubChem (CID 23668756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).