(3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate

C8H15F3O5S2 — CID 10935868

IUPAC(3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate
SMILESC[C@@H]1C[S+](C)C[C@H](O)[C@@H]1O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15O2S.CHF3O3S/c1-5-3-10(2)4-6(8)7(5)9;2-1(3,4)8(5,6)7/h5-9H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1/t5-,6+,7-,10?;/m1./s1
InChIKeyARJBHLCUMJSBQT-JFZJCYMOSA-M
MW312.33 g/mol
LogP-0.34
Rot. Bonds

About (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate

(3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate (PubChem CID 10935868) has the molecular formula C8H15F3O5S2 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate
PubChem CID10935868
Molecular FormulaC8H15F3O5S2
Molecular Weight312.33 g/mol
Exact Mass312.03
IUPAC Name(3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate
SMILESC[C@@H]1C[S+](C)C[C@H](O)[C@@H]1O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15O2S.CHF3O3S/c1-5-3-10(2)4-6(8)7(5)9;2-1(3,4)8(5,6)7/h5-9H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1/t5-,6+,7-,10?;/m1./s1
InChIKeyARJBHLCUMJSBQT-JFZJCYMOSA-M
XLogP-0.34
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate?
The IUPAC name of (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate (CID 10935868) is (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate.
What is the SMILES notation for (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate?
The canonical SMILES for (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate is C[C@@H]1C[S+](C)C[C@H](O)[C@@H]1O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate?
The InChIKey is ARJBHLCUMJSBQT-JFZJCYMOSA-M. The full InChI is InChI=1S/C7H15O2S.CHF3O3S/c1-5-3-10(2)4-6(8)7(5)9;2-1(3,4)8(5,6)7/h5-9H,3-4H2,1-2H3;(H,5,6,7)/q+1;/p-1/t5-,6+,7-,10?;/m1./s1.
What are the key properties of (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate?
(3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate has a molecular weight of 312.33 g/mol, XLogP of -0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-1,5-dimethylthian-1-ium-3,4-diol;trifluoromethanesulfonate is sourced from PubChem (CID 10935868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).