phenyl octane-1-sulfonate

C14H22O3S — CID 54338587

IUPACphenyl octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-18(15,16)17-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyTXHNPZJMVOHSBZ-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.76
Rot. Bonds9

About phenyl octane-1-sulfonate

phenyl octane-1-sulfonate (PubChem CID 54338587) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is phenyl octane-1-sulfonate.

Molecular Properties

Compound Namephenyl octane-1-sulfonate
PubChem CID54338587
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Namephenyl octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-18(15,16)17-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyTXHNPZJMVOHSBZ-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl octane-1-sulfonate?
The IUPAC name of phenyl octane-1-sulfonate (CID 54338587) is phenyl octane-1-sulfonate.
What is the SMILES notation for phenyl octane-1-sulfonate?
The canonical SMILES for phenyl octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl octane-1-sulfonate?
The InChIKey is TXHNPZJMVOHSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-18(15,16)17-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3.
What are the key properties of phenyl octane-1-sulfonate?
phenyl octane-1-sulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl octane-1-sulfonate is sourced from PubChem (CID 54338587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).