sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate

C18H19NaO7S — CID 140856615

IUPACsodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate
SMILESO=S(=O)([O-])OCCOc1ccc(/C=C/c2ccc(OCCO)cc2)cc1.[Na+]
InChIInChI=1S/C18H20O7S.Na/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22;/h1-10,19H,11-14H2,(H,20,21,22);/q;+1/p-1/b2-1+;
InChIKeyZGFQMGPPIDNXEK-TYYBGVCCSA-M
MW402.40 g/mol
LogP-0.91
Rot. Bonds10

About sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate

sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate (PubChem CID 140856615) has the molecular formula C18H19NaO7S and a molecular weight of 402.40 g/mol. Its IUPAC name is sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate
PubChem CID140856615
Molecular FormulaC18H19NaO7S
Molecular Weight402.40 g/mol
Exact Mass402.07
IUPAC Namesodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate
SMILESO=S(=O)([O-])OCCOc1ccc(/C=C/c2ccc(OCCO)cc2)cc1.[Na+]
InChIInChI=1S/C18H20O7S.Na/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22;/h1-10,19H,11-14H2,(H,20,21,22);/q;+1/p-1/b2-1+;
InChIKeyZGFQMGPPIDNXEK-TYYBGVCCSA-M
XLogP-0.91
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-prop-1-enylphenoxy)ethanol
CID 54412247
CID 162335780
CID 162335780
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
hydron;2-hydroxyethyl sulfate
CID 173263896
N-[3-[4-(2-hydroxyethoxy)phenyl]prop-2-enyl]acetamide
CID 169465739
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
3-[4-(dimethylamino)phenyl]-1-[4-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
CID 54566704
[4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethenyl]phenyl]-methylcarbamic acid
CID 141149139

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate?
The IUPAC name of sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate (CID 140856615) is sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate.
What is the SMILES notation for sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate?
The canonical SMILES for sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate is O=S(=O)([O-])OCCOc1ccc(/C=C/c2ccc(OCCO)cc2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate?
The InChIKey is ZGFQMGPPIDNXEK-TYYBGVCCSA-M. The full InChI is InChI=1S/C18H20O7S.Na/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22;/h1-10,19H,11-14H2,(H,20,21,22);/q;+1/p-1/b2-1+;.
What are the key properties of sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate?
sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate has a molecular weight of 402.40 g/mol, XLogP of -0.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate is sourced from PubChem (CID 140856615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).