pentan-2-yl benzenesulfonate

C11H16O3S — CID 89440209

IUPACpentan-2-yl benzenesulfonate
SMILESCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O3S/c1-3-7-10(2)14-15(12,13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyCIYYDPXNAAGDMK-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.58
Rot. Bonds5

About pentan-2-yl benzenesulfonate

pentan-2-yl benzenesulfonate (PubChem CID 89440209) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is pentan-2-yl benzenesulfonate.

Molecular Properties

Compound Namepentan-2-yl benzenesulfonate
PubChem CID89440209
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namepentan-2-yl benzenesulfonate
SMILESCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O3S/c1-3-7-10(2)14-15(12,13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyCIYYDPXNAAGDMK-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.58
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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Related Compounds

7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
5-iodohexan-2-yl benzenesulfonate
CID 11057676
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
heptan-3-yl benzenesulfonate
CID 89440387
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
decan-5-yl benzenesulfonate
CID 174435902
2-propylpentyl benzenesulfonate
CID 88768227
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl benzenesulfonate?
The IUPAC name of pentan-2-yl benzenesulfonate (CID 89440209) is pentan-2-yl benzenesulfonate.
What is the SMILES notation for pentan-2-yl benzenesulfonate?
The canonical SMILES for pentan-2-yl benzenesulfonate is CCCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of pentan-2-yl benzenesulfonate?
The InChIKey is CIYYDPXNAAGDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-7-10(2)14-15(12,13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3.
What are the key properties of pentan-2-yl benzenesulfonate?
pentan-2-yl benzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl benzenesulfonate is sourced from PubChem (CID 89440209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).