2-dodecanoyloxypropane-2-sulfonic acid

C15H30O5S — CID 141350356

IUPAC2-dodecanoyloxypropane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)OC(C)(C)S(=O)(=O)O
InChIInChI=1S/C15H30O5S/c1-4-5-6-7-8-9-10-11-12-13-14(16)20-15(2,3)21(17,18)19/h4-13H2,1-3H3,(H,17,18,19)
InChIKeyQNEYLUWQBRWMOY-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.07
Rot. Bonds12

About 2-dodecanoyloxypropane-2-sulfonic acid

2-dodecanoyloxypropane-2-sulfonic acid (PubChem CID 141350356) has the molecular formula C15H30O5S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-dodecanoyloxypropane-2-sulfonic acid.

Molecular Properties

Compound Name2-dodecanoyloxypropane-2-sulfonic acid
PubChem CID141350356
Molecular FormulaC15H30O5S
Molecular Weight322.47 g/mol
Exact Mass322.18
IUPAC Name2-dodecanoyloxypropane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)OC(C)(C)S(=O)(=O)O
InChIInChI=1S/C15H30O5S/c1-4-5-6-7-8-9-10-11-12-13-14(16)20-15(2,3)21(17,18)19/h4-13H2,1-3H3,(H,17,18,19)
InChIKeyQNEYLUWQBRWMOY-UHFFFAOYSA-N
XLogP4.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

1,1-diaminoethyl octadecanoate
CID 18692830
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
9-methylnonadecan-9-yl octadecanoate
CID 87086259
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl octanoate;oxalic acid
CID 175523196
octanoyl tridecaneperoxoate
CID 141014591

Frequently Asked Questions

What is the IUPAC name of 2-dodecanoyloxypropane-2-sulfonic acid?
The IUPAC name of 2-dodecanoyloxypropane-2-sulfonic acid (CID 141350356) is 2-dodecanoyloxypropane-2-sulfonic acid.
What is the SMILES notation for 2-dodecanoyloxypropane-2-sulfonic acid?
The canonical SMILES for 2-dodecanoyloxypropane-2-sulfonic acid is CCCCCCCCCCCC(=O)OC(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-dodecanoyloxypropane-2-sulfonic acid?
The InChIKey is QNEYLUWQBRWMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5S/c1-4-5-6-7-8-9-10-11-12-13-14(16)20-15(2,3)21(17,18)19/h4-13H2,1-3H3,(H,17,18,19).
What are the key properties of 2-dodecanoyloxypropane-2-sulfonic acid?
2-dodecanoyloxypropane-2-sulfonic acid has a molecular weight of 322.47 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxypropane-2-sulfonic acid is sourced from PubChem (CID 141350356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).