heptyl sulfate

C7H15O4S- — CID 22497782

IUPACheptyl sulfate
SMILESCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1
InChIKeyMIHVYISIUZTFER-UHFFFAOYSA-M
MW195.26 g/mol
LogP1.43
Rot. Bonds7

About heptyl sulfate

heptyl sulfate (PubChem CID 22497782) has the molecular formula C7H15O4S- and a molecular weight of 195.26 g/mol. Its IUPAC name is heptyl sulfate.

Molecular Properties

Compound Nameheptyl sulfate
PubChem CID22497782
Molecular FormulaC7H15O4S-
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Nameheptyl sulfate
SMILESCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1
InChIKeyMIHVYISIUZTFER-UHFFFAOYSA-M
XLogP1.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptyl sulfate?
The IUPAC name of heptyl sulfate (CID 22497782) is heptyl sulfate.
What is the SMILES notation for heptyl sulfate?
The canonical SMILES for heptyl sulfate is CCCCCCCOS(=O)(=O)[O-].
What is the InChIKey of heptyl sulfate?
The InChIKey is MIHVYISIUZTFER-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1.
What are the key properties of heptyl sulfate?
heptyl sulfate has a molecular weight of 195.26 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl sulfate is sourced from PubChem (CID 22497782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).