2,3-dimethylbutyl phenylmethanesulfonate

C13H20O3S — CID 87723436

IUPAC2,3-dimethylbutyl phenylmethanesulfonate
SMILESCC(C)C(C)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H20O3S/c1-11(2)12(3)9-16-17(14,15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeySJGPDGSDCNGGEN-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.83
Rot. Bonds6

About 2,3-dimethylbutyl phenylmethanesulfonate

2,3-dimethylbutyl phenylmethanesulfonate (PubChem CID 87723436) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2,3-dimethylbutyl phenylmethanesulfonate.

Molecular Properties

Compound Name2,3-dimethylbutyl phenylmethanesulfonate
PubChem CID87723436
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2,3-dimethylbutyl phenylmethanesulfonate
SMILESCC(C)C(C)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H20O3S/c1-11(2)12(3)9-16-17(14,15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeySJGPDGSDCNGGEN-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.83
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

(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
CID 158774435
benzylsulfonyloxymethylphosphonic acid
CID 87100261
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
CID 141260248
[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
CID 141245724
1-cyanopropyl phenylmethanesulfonate
CID 11031968
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
CID 142689932
benzylsulfonyl acetate
CID 18539477
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutyl phenylmethanesulfonate?
The IUPAC name of 2,3-dimethylbutyl phenylmethanesulfonate (CID 87723436) is 2,3-dimethylbutyl phenylmethanesulfonate.
What is the SMILES notation for 2,3-dimethylbutyl phenylmethanesulfonate?
The canonical SMILES for 2,3-dimethylbutyl phenylmethanesulfonate is CC(C)C(C)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2,3-dimethylbutyl phenylmethanesulfonate?
The InChIKey is SJGPDGSDCNGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11(2)12(3)9-16-17(14,15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 2,3-dimethylbutyl phenylmethanesulfonate?
2,3-dimethylbutyl phenylmethanesulfonate has a molecular weight of 256.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutyl phenylmethanesulfonate is sourced from PubChem (CID 87723436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).