[(2S)-octan-2-yl] 2-methylbenzenesulfonate

C15H24O3S — CID 88517685

IUPAC[(2S)-octan-2-yl] 2-methylbenzenesulfonate
SMILESCCCCCC[C@H](C)OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H24O3S/c1-4-5-6-7-11-14(3)18-19(16,17)15-12-9-8-10-13(15)2/h8-10,12,14H,4-7,11H2,1-3H3/t14-/m0/s1
InChIKeyWKEVZCAZUXRYNG-AWEZNQCLSA-N
MW284.42 g/mol
LogP4.06
Rot. Bonds8

About [(2S)-octan-2-yl] 2-methylbenzenesulfonate

[(2S)-octan-2-yl] 2-methylbenzenesulfonate (PubChem CID 88517685) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 2-methylbenzenesulfonate
PubChem CID88517685
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name[(2S)-octan-2-yl] 2-methylbenzenesulfonate
SMILESCCCCCC[C@H](C)OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H24O3S/c1-4-5-6-7-11-14(3)18-19(16,17)15-12-9-8-10-13(15)2/h8-10,12,14H,4-7,11H2,1-3H3/t14-/m0/s1
InChIKeyWKEVZCAZUXRYNG-AWEZNQCLSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.06
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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Related Compounds

nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
octan-2-yl ethanesulfonate
CID 89439714
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
1,2,2-trifluoroethyl 2-methylbenzenesulfonate
CID 175154901
pentan-2-yl benzenesulfonate
CID 89440209
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 2-methylbenzenesulfonate?
The IUPAC name of [(2S)-octan-2-yl] 2-methylbenzenesulfonate (CID 88517685) is [(2S)-octan-2-yl] 2-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-octan-2-yl] 2-methylbenzenesulfonate?
The canonical SMILES for [(2S)-octan-2-yl] 2-methylbenzenesulfonate is CCCCCC[C@H](C)OS(=O)(=O)c1ccccc1C.
What is the InChIKey of [(2S)-octan-2-yl] 2-methylbenzenesulfonate?
The InChIKey is WKEVZCAZUXRYNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-5-6-7-11-14(3)18-19(16,17)15-12-9-8-10-13(15)2/h8-10,12,14H,4-7,11H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 2-methylbenzenesulfonate?
[(2S)-octan-2-yl] 2-methylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 2-methylbenzenesulfonate is sourced from PubChem (CID 88517685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).