4-undec-10-enoxybutane-1-sulfonic acid

C15H30O4S — CID 151809612

IUPAC4-undec-10-enoxybutane-1-sulfonic acid
SMILESC=CCCCCCCCCCOCCCCS(=O)(=O)O
InChIInChI=1S/C15H30O4S/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20(16,17)18/h2H,1,3-15H2,(H,16,17,18)
InChIKeySAIGRTJMQWYJEI-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.98
Rot. Bonds15

About 4-undec-10-enoxybutane-1-sulfonic acid

4-undec-10-enoxybutane-1-sulfonic acid (PubChem CID 151809612) has the molecular formula C15H30O4S and a molecular weight of 306.47 g/mol. Its IUPAC name is 4-undec-10-enoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-undec-10-enoxybutane-1-sulfonic acid
PubChem CID151809612
Molecular FormulaC15H30O4S
Molecular Weight306.47 g/mol
Exact Mass306.19
IUPAC Name4-undec-10-enoxybutane-1-sulfonic acid
SMILESC=CCCCCCCCCCOCCCCS(=O)(=O)O
InChIInChI=1S/C15H30O4S/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20(16,17)18/h2H,1,3-15H2,(H,16,17,18)
InChIKeySAIGRTJMQWYJEI-UHFFFAOYSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

12-dodec-11-enoxydodec-1-ene
CID 87325659
10-nonoxydec-7-ene-1-sulfonic acid
CID 74380555
2-dec-9-enoxyethyl sulfate
CID 123315004
5-ethoxypentane-1-sulfonic acid
CID 56995541
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900
octane-1,8-disulfonic acid
CID 18172926
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
11-[3-[10-(3-chloropropoxy)decoxy]propoxy]undec-1-ene
CID 142736704
11-[2-(2-ethoxyethoxy)ethoxy]undec-1-ene
CID 142718592

Frequently Asked Questions

What is the IUPAC name of 4-undec-10-enoxybutane-1-sulfonic acid?
The IUPAC name of 4-undec-10-enoxybutane-1-sulfonic acid (CID 151809612) is 4-undec-10-enoxybutane-1-sulfonic acid.
What is the SMILES notation for 4-undec-10-enoxybutane-1-sulfonic acid?
The canonical SMILES for 4-undec-10-enoxybutane-1-sulfonic acid is C=CCCCCCCCCCOCCCCS(=O)(=O)O.
What is the InChIKey of 4-undec-10-enoxybutane-1-sulfonic acid?
The InChIKey is SAIGRTJMQWYJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4S/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20(16,17)18/h2H,1,3-15H2,(H,16,17,18).
What are the key properties of 4-undec-10-enoxybutane-1-sulfonic acid?
4-undec-10-enoxybutane-1-sulfonic acid has a molecular weight of 306.47 g/mol, XLogP of 3.98, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-undec-10-enoxybutane-1-sulfonic acid is sourced from PubChem (CID 151809612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).