sodium 2-methylhexyl sulfate

C7H15NaO4S — CID 23720352

IUPACsodium 2-methylhexyl sulfate
SMILESCCCCC(C)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O4S.Na/c1-3-4-5-7(2)6-11-12(8,9)10;/h7H,3-6H2,1-2H3,(H,8,9,10);/q;+1/p-1
InChIKeyRUXFNSHZUHNITB-UHFFFAOYSA-M
MW218.25 g/mol
LogP-1.71
Rot. Bonds6

About sodium 2-methylhexyl sulfate

sodium 2-methylhexyl sulfate (PubChem CID 23720352) has the molecular formula C7H15NaO4S and a molecular weight of 218.25 g/mol. Its IUPAC name is sodium 2-methylhexyl sulfate.

Molecular Properties

Compound Namesodium 2-methylhexyl sulfate
PubChem CID23720352
Molecular FormulaC7H15NaO4S
Molecular Weight218.25 g/mol
Exact Mass218.06
IUPAC Namesodium 2-methylhexyl sulfate
SMILESCCCCC(C)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O4S.Na/c1-3-4-5-7(2)6-11-12(8,9)10;/h7H,3-6H2,1-2H3,(H,8,9,10);/q;+1/p-1
InChIKeyRUXFNSHZUHNITB-UHFFFAOYSA-M
XLogP-1.71
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium Ethasulfate
CID 23662383
Sodium Hexyl Sulfate
CID 23678858
1-Pentanol, 4-methyl-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 23668682
sodium [(2R)-2,6-dimethylheptyl] sulfate
CID 21774547
Sodium 6-methylheptyl sulfate
CID 23688299
Sodium 2-ethylhexyl sulfate hydrate
CID 71464356
CID 170845122
CID 170845122
Sodium 2,6-dimethylheptyl sulfate
CID 21773251
2-Methylhexyl hydrogen sulfate
CID 21475328
Sodium 4-methylhexyl sulfate
CID 59582719
Bis(5-methylhexyl) sulfate
CID 139845262
3-Methylhexyl sulfite
CID 154938200

Frequently Asked Questions

What is the IUPAC name of sodium 2-methylhexyl sulfate?
The IUPAC name of sodium 2-methylhexyl sulfate (CID 23720352) is sodium 2-methylhexyl sulfate.
What is the SMILES notation for sodium 2-methylhexyl sulfate?
The canonical SMILES for sodium 2-methylhexyl sulfate is CCCCC(C)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylhexyl sulfate?
The InChIKey is RUXFNSHZUHNITB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S.Na/c1-3-4-5-7(2)6-11-12(8,9)10;/h7H,3-6H2,1-2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-methylhexyl sulfate?
sodium 2-methylhexyl sulfate has a molecular weight of 218.25 g/mol, XLogP of -1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylhexyl sulfate is sourced from PubChem (CID 23720352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).