2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite

C16H18O5S — CID 70626312

IUPAC2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite
SMILESO=S(O)OCCOCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C16H18O5S/c17-22(18)21-13-11-19-10-12-20-16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,17,18)
InChIKeyBJZTWHYXOGVSSZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.90
Rot. Bonds9

About 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite

2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite (PubChem CID 70626312) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite.

Molecular Properties

Compound Name2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite
PubChem CID70626312
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite
SMILESO=S(O)OCCOCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C16H18O5S/c17-22(18)21-13-11-19-10-12-20-16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,17,18)
InChIKeyBJZTWHYXOGVSSZ-UHFFFAOYSA-N
XLogP2.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-phenylphenoxy)ethoxy]ethyl prop-2-enoate
CID 23290048
hex-3-ynyl 2-(2-phenylphenoxy)ethyl sulfite
CID 88810490
1-methyl-4-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]piperazine
CID 2923305
2-(2-phenylphenoxy)ethanamine;hydrochloride
CID 2876913
1-phenyl-2-(2-propan-2-yloxyethoxy)benzene
CID 71073529
3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine
CID 2298387
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
1-benzyl-4-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]piperazine
CID 2977898
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
3-(2-phenylphenoxy)propanethioamide
CID 7745595
5-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]phenyl]-2-[5-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]phenyl]-2-pyridinyl]pyridine
CID 91583196

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite?
The IUPAC name of 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite (CID 70626312) is 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite.
What is the SMILES notation for 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite?
The canonical SMILES for 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite is O=S(O)OCCOCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite?
The InChIKey is BJZTWHYXOGVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c17-22(18)21-13-11-19-10-12-20-16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,17,18).
What are the key properties of 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite?
2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite has a molecular weight of 322.38 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylphenoxy)ethoxy]ethyl hydrogen sulfite is sourced from PubChem (CID 70626312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).