2-methylpropyl 4-phenylbenzenesulfonate

C16H18O3S — CID 139894245

IUPAC2-methylpropyl 4-phenylbenzenesulfonate
SMILESCC(C)COS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13(2)12-19-20(17,18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyCLIVNYWTNHQRMI-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.71
Rot. Bonds5

About 2-methylpropyl 4-phenylbenzenesulfonate

2-methylpropyl 4-phenylbenzenesulfonate (PubChem CID 139894245) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-methylpropyl 4-phenylbenzenesulfonate.

Molecular Properties

Compound Name2-methylpropyl 4-phenylbenzenesulfonate
PubChem CID139894245
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name2-methylpropyl 4-phenylbenzenesulfonate
SMILESCC(C)COS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13(2)12-19-20(17,18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyCLIVNYWTNHQRMI-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.71
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

2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate
CID 87796805
[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate
CID 101450865
2-methylpropyl 3,5-dimethylbenzenesulfonate
CID 139720098
2-propylpentyl benzenesulfonate
CID 88768227
2-methylpropyl 3-ethylbenzenesulfonate
CID 22436754
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-phenylbenzenesulfonate?
The IUPAC name of 2-methylpropyl 4-phenylbenzenesulfonate (CID 139894245) is 2-methylpropyl 4-phenylbenzenesulfonate.
What is the SMILES notation for 2-methylpropyl 4-phenylbenzenesulfonate?
The canonical SMILES for 2-methylpropyl 4-phenylbenzenesulfonate is CC(C)COS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl 4-phenylbenzenesulfonate?
The InChIKey is CLIVNYWTNHQRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-13(2)12-19-20(17,18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-methylpropyl 4-phenylbenzenesulfonate?
2-methylpropyl 4-phenylbenzenesulfonate has a molecular weight of 290.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-phenylbenzenesulfonate is sourced from PubChem (CID 139894245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).