(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid

C11H10F14O5S — CID 18393329

IUPAC(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)CC[C@H](F)COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F14O5S/c12-5(1-2-31(26,27)28)3-29-4-6(13,14)10(22,23)30-11(24,25)8(17,18)7(15,16)9(19,20)21/h5H,1-4H2,(H,26,27,28)/t5-/m0/s1
InChIKeySODRKWFMOQUCJU-YFKPBYRVSA-N
MW520.24 g/mol
LogP4.29
Rot. Bonds12

About (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid

(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid (PubChem CID 18393329) has the molecular formula C11H10F14O5S and a molecular weight of 520.24 g/mol. Its IUPAC name is (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid
PubChem CID18393329
Molecular FormulaC11H10F14O5S
Molecular Weight520.24 g/mol
Exact Mass520.00
IUPAC Name(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)CC[C@H](F)COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F14O5S/c12-5(1-2-31(26,27)28)3-29-4-6(13,14)10(22,23)30-11(24,25)8(17,18)7(15,16)9(19,20)21/h5H,1-4H2,(H,26,27,28)/t5-/m0/s1
InChIKeySODRKWFMOQUCJU-YFKPBYRVSA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid?
The IUPAC name of (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid (CID 18393329) is (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid?
The canonical SMILES for (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid is O=S(=O)(O)CC[C@H](F)COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid?
The InChIKey is SODRKWFMOQUCJU-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H10F14O5S/c12-5(1-2-31(26,27)28)3-29-4-6(13,14)10(22,23)30-11(24,25)8(17,18)7(15,16)9(19,20)21/h5H,1-4H2,(H,26,27,28)/t5-/m0/s1.
What are the key properties of (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid?
(3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid has a molecular weight of 520.24 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-4-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]butane-1-sulfonic acid is sourced from PubChem (CID 18393329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).