1,1-difluoro-2-tridecanoyloxyethanesulfonic acid

C15H28F2O5S — CID 129070493

IUPAC1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
SMILESCCCCCCCCCCCCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H28F2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-14(18)22-13-15(16,17)23(19,20)21/h2-13H2,1H3,(H,19,20,21)
InChIKeyXAHCCARAUJCMPR-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.32
Rot. Bonds14

About 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid

1,1-difluoro-2-tridecanoyloxyethanesulfonic acid (PubChem CID 129070493) has the molecular formula C15H28F2O5S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
PubChem CID129070493
Molecular FormulaC15H28F2O5S
Molecular Weight358.45 g/mol
Exact Mass358.16
IUPAC Name1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
SMILESCCCCCCCCCCCCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H28F2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-14(18)22-13-15(16,17)23(19,20)21/h2-13H2,1H3,(H,19,20,21)
InChIKeyXAHCCARAUJCMPR-UHFFFAOYSA-N
XLogP4.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.32
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

2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid (CID 129070493) is 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid is CCCCCCCCCCCCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid?
The InChIKey is XAHCCARAUJCMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-14(18)22-13-15(16,17)23(19,20)21/h2-13H2,1H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid?
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid has a molecular weight of 358.45 g/mol, XLogP of 4.32, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-tridecanoyloxyethanesulfonic acid is sourced from PubChem (CID 129070493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).