[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate

C21H28O4S — CID 22073315

IUPAC[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(OCCCCCCc2ccccc2)cc1
InChIInChI=1S/C21H28O4S/c1-2-18-26(22,23)25-21-15-13-20(14-16-21)24-17-9-4-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
InChIKeyJUXPGIKAWWBRDM-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.99
Rot. Bonds12

About [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate

[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate (PubChem CID 22073315) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
PubChem CID22073315
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(OCCCCCCc2ccccc2)cc1
InChIInChI=1S/C21H28O4S/c1-2-18-26(22,23)25-21-15-13-20(14-16-21)24-17-9-4-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3
InChIKeyJUXPGIKAWWBRDM-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.99
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

sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
1-hexoxy-4-pentylbenzene
CID 54277450
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
10-butoxydecylbenzene
CID 151496754
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524
phenyl dodecane-1-sulfonate;titanium
CID 174899934
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603

Frequently Asked Questions

What is the IUPAC name of [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate?
The IUPAC name of [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate (CID 22073315) is [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate?
The canonical SMILES for [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(OCCCCCCc2ccccc2)cc1.
What is the InChIKey of [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate?
The InChIKey is JUXPGIKAWWBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-2-18-26(22,23)25-21-15-13-20(14-16-21)24-17-9-4-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-16H,2-4,6,9-10,17-18H2,1H3.
What are the key properties of [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate?
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate has a molecular weight of 376.52 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-phenylhexoxy)phenyl] propane-1-sulfonate is sourced from PubChem (CID 22073315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).