[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate

C28H42O4S — CID 22593428

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)Oc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C28H42O4S/c1-5-6-7-8-9-10-11-12-13-14-17-24-18-15-16-19-27(24)33(29,30)32-26-22-20-25(21-23-26)31-28(2,3)4/h15-16,18-23H,5-14,17H2,1-4H3
InChIKeyHCTGFJOBFLJKNS-UHFFFAOYSA-N
MW474.71 g/mol
LogP8.10
Rot. Bonds15

About [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate (PubChem CID 22593428) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
PubChem CID22593428
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)Oc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C28H42O4S/c1-5-6-7-8-9-10-11-12-13-14-17-24-18-15-16-19-27(24)33(29,30)32-26-22-20-25(21-23-26)31-28(2,3)4/h15-16,18-23H,5-14,17H2,1-4H3
InChIKeyHCTGFJOBFLJKNS-UHFFFAOYSA-N
XLogP8.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

phenyl 2-butylbenzenesulfonate
CID 140976064
tert-butyl 2-butylbenzenesulfonate
CID 140976068
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 22593433
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-nonylbenzenesulfonamide
CID 70447042
2-dodecylbenzenesulfonyl bromide
CID 175762421
2-docosylbenzenesulfonic acid
CID 14818387
azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
CID 172838159
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate (CID 22593428) is [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)Oc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate?
The InChIKey is HCTGFJOBFLJKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4S/c1-5-6-7-8-9-10-11-12-13-14-17-24-18-15-16-19-27(24)33(29,30)32-26-22-20-25(21-23-26)31-28(2,3)4/h15-16,18-23H,5-14,17H2,1-4H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate?
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate has a molecular weight of 474.71 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate is sourced from PubChem (CID 22593428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).