octan-2-yl benzenesulfonate

C14H22O3S — CID 12807055

IUPACoctan-2-yl benzenesulfonate
SMILESCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-3-4-5-7-10-13(2)17-18(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyBRGBXEYUKCDBJN-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.75
Rot. Bonds8

About octan-2-yl benzenesulfonate

octan-2-yl benzenesulfonate (PubChem CID 12807055) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is octan-2-yl benzenesulfonate.

Molecular Properties

Compound Nameoctan-2-yl benzenesulfonate
PubChem CID12807055
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nameoctan-2-yl benzenesulfonate
SMILESCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-3-4-5-7-10-13(2)17-18(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyBRGBXEYUKCDBJN-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.75
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'}

Analyze octan-2-yl benzenesulfonate 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 octan-2-yl benzenesulfonate?
The IUPAC name of octan-2-yl benzenesulfonate (CID 12807055) is octan-2-yl benzenesulfonate.
What is the SMILES notation for octan-2-yl benzenesulfonate?
The canonical SMILES for octan-2-yl benzenesulfonate is CCCCCCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of octan-2-yl benzenesulfonate?
The InChIKey is BRGBXEYUKCDBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-3-4-5-7-10-13(2)17-18(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3.
What are the key properties of octan-2-yl benzenesulfonate?
octan-2-yl benzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl benzenesulfonate is sourced from PubChem (CID 12807055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).