hexyl benzenesulfonate

C12H18O3S — CID 12517369

IUPAChexyl benzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O3S/c1-2-3-4-8-11-15-16(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyKTUVYMAZYSSBKC-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.97
Rot. Bonds7

About hexyl benzenesulfonate

hexyl benzenesulfonate (PubChem CID 12517369) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is hexyl benzenesulfonate.

Molecular Properties

Compound Namehexyl benzenesulfonate
PubChem CID12517369
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namehexyl benzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O3S/c1-2-3-4-8-11-15-16(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyKTUVYMAZYSSBKC-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.97
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 hexyl benzenesulfonate?
The IUPAC name of hexyl benzenesulfonate (CID 12517369) is hexyl benzenesulfonate.
What is the SMILES notation for hexyl benzenesulfonate?
The canonical SMILES for hexyl benzenesulfonate is CCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of hexyl benzenesulfonate?
The InChIKey is KTUVYMAZYSSBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-2-3-4-8-11-15-16(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of hexyl benzenesulfonate?
hexyl benzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl benzenesulfonate is sourced from PubChem (CID 12517369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).