[(2R)-5-phenylpentan-2-yl] methanesulfonate

C12H18O3S — CID 22827842

IUPAC[(2R)-5-phenylpentan-2-yl] methanesulfonate
SMILESC[C@H](CCCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H18O3S/c1-11(15-16(2,13)14)7-6-10-12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3/t11-/m1/s1
InChIKeyXWGCUHKGFJCGQA-LLVKDONJSA-N
MW242.34 g/mol
LogP2.37
Rot. Bonds6

About [(2R)-5-phenylpentan-2-yl] methanesulfonate

[(2R)-5-phenylpentan-2-yl] methanesulfonate (PubChem CID 22827842) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is [(2R)-5-phenylpentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-5-phenylpentan-2-yl] methanesulfonate
PubChem CID22827842
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name[(2R)-5-phenylpentan-2-yl] methanesulfonate
SMILESC[C@H](CCCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H18O3S/c1-11(15-16(2,13)14)7-6-10-12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3/t11-/m1/s1
InChIKeyXWGCUHKGFJCGQA-LLVKDONJSA-N
XLogP2.37
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 ≤ 52.37
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

4-phenylbutan-2-yl sulfamate
CID 24761702
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
1-methylsulfonyl-5-phenylpentan-2-ol
CID 15270511
(2S)-6-phenylhexane-2-sulfonate
CID 86738785
9-phenylnonan-2-yl nitrite
CID 174666928
8-phenyloctan-2-yl nitrite
CID 161142900
2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol
CID 115791112
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
3-methyl-6-phenylhexan-2-one
CID 59396975
3-methyl-6-phenylhexan-2-ol
CID 54498182

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-phenylpentan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-5-phenylpentan-2-yl] methanesulfonate (CID 22827842) is [(2R)-5-phenylpentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-5-phenylpentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-5-phenylpentan-2-yl] methanesulfonate is C[C@H](CCCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R)-5-phenylpentan-2-yl] methanesulfonate?
The InChIKey is XWGCUHKGFJCGQA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O3S/c1-11(15-16(2,13)14)7-6-10-12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-5-phenylpentan-2-yl] methanesulfonate?
[(2R)-5-phenylpentan-2-yl] methanesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-phenylpentan-2-yl] methanesulfonate is sourced from PubChem (CID 22827842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).