2-dodecoxy-2-sulfopropanoic acid

C15H30O6S — CID 174750625

IUPAC2-dodecoxy-2-sulfopropanoic acid
SMILESCCCCCCCCCCCCOC(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H30O6S/c1-3-4-5-6-7-8-9-10-11-12-13-21-15(2,14(16)17)22(18,19)20/h3-13H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyGJNVXXYPKMHIBU-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.61
Rot. Bonds14

About 2-dodecoxy-2-sulfopropanoic acid

2-dodecoxy-2-sulfopropanoic acid (PubChem CID 174750625) has the molecular formula C15H30O6S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-dodecoxy-2-sulfopropanoic acid.

Molecular Properties

Compound Name2-dodecoxy-2-sulfopropanoic acid
PubChem CID174750625
Molecular FormulaC15H30O6S
Molecular Weight338.47 g/mol
Exact Mass338.18
IUPAC Name2-dodecoxy-2-sulfopropanoic acid
SMILESCCCCCCCCCCCCOC(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H30O6S/c1-3-4-5-6-7-8-9-10-11-12-13-21-15(2,14(16)17)22(18,19)20/h3-13H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyGJNVXXYPKMHIBU-UHFFFAOYSA-N
XLogP3.61
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-2-methylpropanoic acid
CID 114989010
2,2-didecoxypropanoic acid
CID 101272673
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
1-dodecoxy-1-hydroxypropane-1-sulfonic acid
CID 20542350
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-decoxy-2-ethylbutanoic acid
CID 138578040
2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
azane;2-dodecoxypropan-2-ol
CID 87960511
3-hexoxy-3-methylbutan-2-one
CID 164846460
1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
CID 88849128
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-sulfopropanoic acid?
The IUPAC name of 2-dodecoxy-2-sulfopropanoic acid (CID 174750625) is 2-dodecoxy-2-sulfopropanoic acid.
What is the SMILES notation for 2-dodecoxy-2-sulfopropanoic acid?
The canonical SMILES for 2-dodecoxy-2-sulfopropanoic acid is CCCCCCCCCCCCOC(C)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-dodecoxy-2-sulfopropanoic acid?
The InChIKey is GJNVXXYPKMHIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6S/c1-3-4-5-6-7-8-9-10-11-12-13-21-15(2,14(16)17)22(18,19)20/h3-13H2,1-2H3,(H,16,17)(H,18,19,20).
What are the key properties of 2-dodecoxy-2-sulfopropanoic acid?
2-dodecoxy-2-sulfopropanoic acid has a molecular weight of 338.47 g/mol, XLogP of 3.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-sulfopropanoic acid is sourced from PubChem (CID 174750625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).