hexan-2-yl benzenesulfonate

C12H18O3S — CID 10857660

IUPAChexan-2-yl benzenesulfonate
SMILESCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O3S/c1-3-4-8-11(2)15-16(13,14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyWDLBCEWYFHOSAX-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.97
Rot. Bonds6

About hexan-2-yl benzenesulfonate

hexan-2-yl benzenesulfonate (PubChem CID 10857660) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is hexan-2-yl benzenesulfonate.

Molecular Properties

Compound Namehexan-2-yl benzenesulfonate
PubChem CID10857660
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namehexan-2-yl benzenesulfonate
SMILESCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O3S/c1-3-4-8-11(2)15-16(13,14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyWDLBCEWYFHOSAX-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl benzenesulfonate?
The IUPAC name of hexan-2-yl benzenesulfonate (CID 10857660) is hexan-2-yl benzenesulfonate.
What is the SMILES notation for hexan-2-yl benzenesulfonate?
The canonical SMILES for hexan-2-yl benzenesulfonate is CCCCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of hexan-2-yl benzenesulfonate?
The InChIKey is WDLBCEWYFHOSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-3-4-8-11(2)15-16(13,14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of hexan-2-yl benzenesulfonate?
hexan-2-yl benzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl benzenesulfonate is sourced from PubChem (CID 10857660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).