4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate

C20H23O5S- — CID 140670040

IUPAC4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
SMILESC=Cc1ccc(OCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C20H24O5S/c1-2-17-7-9-18(10-8-17)24-15-5-3-4-6-16-25-19-11-13-20(14-12-19)26(21,22)23/h2,7-14H,1,3-6,15-16H2,(H,21,22,23)/p-1
InChIKeyBIFFFTXASYKJLB-UHFFFAOYSA-M
MW375.47 g/mol
LogP4.25
Rot. Bonds11

About 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate

4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate (PubChem CID 140670040) has the molecular formula C20H23O5S- and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate.

Molecular Properties

Compound Name4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
PubChem CID140670040
Molecular FormulaC20H23O5S-
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
SMILESC=Cc1ccc(OCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C20H24O5S/c1-2-17-7-9-18(10-8-17)24-15-5-3-4-6-16-25-19-11-13-20(14-12-19)26(21,22)23/h2,7-14H,1,3-6,15-16H2,(H,21,22,23)/p-1
InChIKeyBIFFFTXASYKJLB-UHFFFAOYSA-M
XLogP4.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-ethenylphenoxy)butoxy]benzenesulfonate;4-[2-(4-ethenylphenoxy)ethoxy]benzenesulfonate;4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonate;4-[5-(4-ethenylphenoxy)pentoxy]benzenesulfonate
CID 161481693
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
zinc bis(4-ethenylbenzenesulfonate)
CID 22931380
sodium 4-undecoxybenzenesulfonate
CID 139816425
aluminum;magnesium;pentakis(4-ethenylbenzenesulfonate)
CID 175122600
diazanium;4-ethenylbenzenesulfonate;chloride
CID 177250725
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-[11-(4-methylphenoxy)undecoxy]benzene
CID 70667681
1-ethenyl-4-undecoxybenzene
CID 174770051
11-(4-ethenylphenoxy)undecyl-trimethylazanium
CID 169121754
1-ethenyl-4-hex-5-enoxybenzene
CID 86167911

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate?
The IUPAC name of 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate (CID 140670040) is 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate.
What is the SMILES notation for 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate?
The canonical SMILES for 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate is C=Cc1ccc(OCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate?
The InChIKey is BIFFFTXASYKJLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24O5S/c1-2-17-7-9-18(10-8-17)24-15-5-3-4-6-16-25-19-11-13-20(14-12-19)26(21,22)23/h2,7-14H,1,3-6,15-16H2,(H,21,22,23)/p-1.
What are the key properties of 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate?
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate has a molecular weight of 375.47 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate is sourced from PubChem (CID 140670040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).