bis(4-pentylphenyl) sulfate

C22H30O4S — CID 69378529

IUPACbis(4-pentylphenyl) sulfate
SMILESCCCCCc1ccc(OS(=O)(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C22H30O4S/c1-3-5-7-9-19-11-15-21(16-12-19)25-27(23,24)26-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyRJHABMOIYBMXEE-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.85
Rot. Bonds12

About bis(4-pentylphenyl) sulfate

bis(4-pentylphenyl) sulfate (PubChem CID 69378529) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is bis(4-pentylphenyl) sulfate.

Molecular Properties

Compound Namebis(4-pentylphenyl) sulfate
PubChem CID69378529
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Namebis(4-pentylphenyl) sulfate
SMILESCCCCCc1ccc(OS(=O)(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C22H30O4S/c1-3-5-7-9-19-11-15-21(16-12-19)25-27(23,24)26-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyRJHABMOIYBMXEE-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-nonylphenyl) hydrogen sulfate
CID 18186063
(4-hexadecylphenyl) sulfamate
CID 10596981
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
(4-butylphenyl) sulfate
CID 59815367
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
(4-octylphenoxy)-oxophosphanium
CID 123939155
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
1-hexoxy-4-pentylbenzene
CID 54277450
CID 59959489
CID 59959489
tris(4-hexadecylphenyl) phosphate
CID 139663142

Frequently Asked Questions

What is the IUPAC name of bis(4-pentylphenyl) sulfate?
The IUPAC name of bis(4-pentylphenyl) sulfate (CID 69378529) is bis(4-pentylphenyl) sulfate.
What is the SMILES notation for bis(4-pentylphenyl) sulfate?
The canonical SMILES for bis(4-pentylphenyl) sulfate is CCCCCc1ccc(OS(=O)(=O)Oc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of bis(4-pentylphenyl) sulfate?
The InChIKey is RJHABMOIYBMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-3-5-7-9-19-11-15-21(16-12-19)25-27(23,24)26-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3.
What are the key properties of bis(4-pentylphenyl) sulfate?
bis(4-pentylphenyl) sulfate has a molecular weight of 390.55 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pentylphenyl) sulfate is sourced from PubChem (CID 69378529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).