2-dec-9-enoxyethyl sulfate

C12H23O5S- — CID 123315004

IUPAC2-dec-9-enoxyethyl sulfate
SMILESC=CCCCCCCCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2H,1,3-12H2,(H,13,14,15)/p-1
InChIKeyPUJFREUYGVFZIQ-UHFFFAOYSA-M
MW279.38 g/mol
LogP2.40
Rot. Bonds13

About 2-dec-9-enoxyethyl sulfate

2-dec-9-enoxyethyl sulfate (PubChem CID 123315004) has the molecular formula C12H23O5S- and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-dec-9-enoxyethyl sulfate.

Molecular Properties

Compound Name2-dec-9-enoxyethyl sulfate
PubChem CID123315004
Molecular FormulaC12H23O5S-
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name2-dec-9-enoxyethyl sulfate
SMILESC=CCCCCCCCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2H,1,3-12H2,(H,13,14,15)/p-1
InChIKeyPUJFREUYGVFZIQ-UHFFFAOYSA-M
XLogP2.40
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-dodec-11-enoxydodec-1-ene
CID 87325659
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
2-tridecoxyethyl sulfate
CID 123176891
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
11-(2-ethoxyethoxy)undec-1-ene
CID 142718569
11-[2-(2-ethoxyethoxy)ethoxy]undec-1-ene
CID 142718592
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900
sodium 4-decoxybutyl sulfate
CID 23689434
sodium 12-butoxydodecyl sulfate
CID 170847606
potassium 4-octoxybutyl sulfate
CID 23689427

Frequently Asked Questions

What is the IUPAC name of 2-dec-9-enoxyethyl sulfate?
The IUPAC name of 2-dec-9-enoxyethyl sulfate (CID 123315004) is 2-dec-9-enoxyethyl sulfate.
What is the SMILES notation for 2-dec-9-enoxyethyl sulfate?
The canonical SMILES for 2-dec-9-enoxyethyl sulfate is C=CCCCCCCCCOCCOS(=O)(=O)[O-].
What is the InChIKey of 2-dec-9-enoxyethyl sulfate?
The InChIKey is PUJFREUYGVFZIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2H,1,3-12H2,(H,13,14,15)/p-1.
What are the key properties of 2-dec-9-enoxyethyl sulfate?
2-dec-9-enoxyethyl sulfate has a molecular weight of 279.38 g/mol, XLogP of 2.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dec-9-enoxyethyl sulfate is sourced from PubChem (CID 123315004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).