phenyl 2,3-diethylbenzenesulfonate

C16H18O3S — CID 154521454

IUPACphenyl 2,3-diethylbenzenesulfonate
SMILESCCc1cccc(S(=O)(=O)Oc2ccccc2)c1CC
InChIInChI=1S/C16H18O3S/c1-3-13-9-8-12-16(15(13)4-2)20(17,18)19-14-10-6-5-7-11-14/h5-12H,3-4H2,1-2H3
InChIKeyJAXHEXYIRBGEFN-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.58
Rot. Bonds5

About phenyl 2,3-diethylbenzenesulfonate

phenyl 2,3-diethylbenzenesulfonate (PubChem CID 154521454) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is phenyl 2,3-diethylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 2,3-diethylbenzenesulfonate
PubChem CID154521454
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Namephenyl 2,3-diethylbenzenesulfonate
SMILESCCc1cccc(S(=O)(=O)Oc2ccccc2)c1CC
InChIInChI=1S/C16H18O3S/c1-3-13-9-8-12-16(15(13)4-2)20(17,18)19-14-10-6-5-7-11-14/h5-12H,3-4H2,1-2H3
InChIKeyJAXHEXYIRBGEFN-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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

phenyl 2-butylbenzenesulfonate
CID 140976064
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate
CID 54452187
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
(2,3-diethylphenyl)-phenoxyphosphane
CID 69050696
phenyl 1-propan-2-ylnaphthalene-2-sulfonate
CID 10853585
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
phenyl 2-(4-tert-butylphenyl)benzenesulfonate
CID 162180736
3-ethyl-2-(phenoxymethyl)phenol
CID 174805070
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
CID 22593428
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445

Frequently Asked Questions

What is the IUPAC name of phenyl 2,3-diethylbenzenesulfonate?
The IUPAC name of phenyl 2,3-diethylbenzenesulfonate (CID 154521454) is phenyl 2,3-diethylbenzenesulfonate.
What is the SMILES notation for phenyl 2,3-diethylbenzenesulfonate?
The canonical SMILES for phenyl 2,3-diethylbenzenesulfonate is CCc1cccc(S(=O)(=O)Oc2ccccc2)c1CC.
What is the InChIKey of phenyl 2,3-diethylbenzenesulfonate?
The InChIKey is JAXHEXYIRBGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-3-13-9-8-12-16(15(13)4-2)20(17,18)19-14-10-6-5-7-11-14/h5-12H,3-4H2,1-2H3.
What are the key properties of phenyl 2,3-diethylbenzenesulfonate?
phenyl 2,3-diethylbenzenesulfonate has a molecular weight of 290.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3-diethylbenzenesulfonate is sourced from PubChem (CID 154521454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).