nonyl 2-phenoxyethoxy sulfate

C17H28O6S — CID 158912103

IUPACnonyl 2-phenoxyethoxy sulfate
SMILESCCCCCCCCCOS(=O)(=O)OOCCOc1ccccc1
InChIInChI=1S/C17H28O6S/c1-2-3-4-5-6-7-11-14-22-24(18,19)23-21-16-15-20-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3
InChIKeyOMMXDUUGNZIDIK-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.03
Rot. Bonds15

About nonyl 2-phenoxyethoxy sulfate

nonyl 2-phenoxyethoxy sulfate (PubChem CID 158912103) has the molecular formula C17H28O6S and a molecular weight of 360.47 g/mol. Its IUPAC name is nonyl 2-phenoxyethoxy sulfate.

Molecular Properties

Compound Namenonyl 2-phenoxyethoxy sulfate
PubChem CID158912103
Molecular FormulaC17H28O6S
Molecular Weight360.47 g/mol
Exact Mass360.16
IUPAC Namenonyl 2-phenoxyethoxy sulfate
SMILESCCCCCCCCCOS(=O)(=O)OOCCOc1ccccc1
InChIInChI=1S/C17H28O6S/c1-2-3-4-5-6-7-11-14-22-24(18,19)23-21-16-15-20-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3
InChIKeyOMMXDUUGNZIDIK-UHFFFAOYSA-N
XLogP4.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
pentoxybenzene;undecane
CID 174778179
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
sodium;dodecyl phenyl sulfate;hydride
CID 173077040
azane;pentoxybenzene;sulfuric acid
CID 173020031
hexoxysulfonyl phenyl sulfate
CID 174405127
2-pentoxyethoxybenzene
CID 54431229
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981

Frequently Asked Questions

What is the IUPAC name of nonyl 2-phenoxyethoxy sulfate?
The IUPAC name of nonyl 2-phenoxyethoxy sulfate (CID 158912103) is nonyl 2-phenoxyethoxy sulfate.
What is the SMILES notation for nonyl 2-phenoxyethoxy sulfate?
The canonical SMILES for nonyl 2-phenoxyethoxy sulfate is CCCCCCCCCOS(=O)(=O)OOCCOc1ccccc1.
What is the InChIKey of nonyl 2-phenoxyethoxy sulfate?
The InChIKey is OMMXDUUGNZIDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6S/c1-2-3-4-5-6-7-11-14-22-24(18,19)23-21-16-15-20-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3.
What are the key properties of nonyl 2-phenoxyethoxy sulfate?
nonyl 2-phenoxyethoxy sulfate has a molecular weight of 360.47 g/mol, XLogP of 4.03, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-phenoxyethoxy sulfate is sourced from PubChem (CID 158912103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).