phenyl decane-1-sulfonate

C16H26O3S — CID 57252789

IUPACphenyl decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-12-15-20(17,18)19-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
InChIKeyZRYXKQSIZZXIJN-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.54
Rot. Bonds11

About phenyl decane-1-sulfonate

phenyl decane-1-sulfonate (PubChem CID 57252789) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is phenyl decane-1-sulfonate.

Molecular Properties

Compound Namephenyl decane-1-sulfonate
PubChem CID57252789
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Namephenyl decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-12-15-20(17,18)19-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
InChIKeyZRYXKQSIZZXIJN-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.54
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 decane-1-sulfonate?
The IUPAC name of phenyl decane-1-sulfonate (CID 57252789) is phenyl decane-1-sulfonate.
What is the SMILES notation for phenyl decane-1-sulfonate?
The canonical SMILES for phenyl decane-1-sulfonate is CCCCCCCCCCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl decane-1-sulfonate?
The InChIKey is ZRYXKQSIZZXIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-12-15-20(17,18)19-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3.
What are the key properties of phenyl decane-1-sulfonate?
phenyl decane-1-sulfonate has a molecular weight of 298.45 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl decane-1-sulfonate is sourced from PubChem (CID 57252789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).