1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid

C9H13F3O5S2 — CID 177070554

IUPAC1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CCSC1
InChIInChI=1S/C9H13F3O5S2/c10-7(9(11,12)19(14,15)16)1-3-17-8(13)6-2-4-18-5-6/h6-7H,1-5H2,(H,14,15,16)
InChIKeyMXFHFRGFUXFALC-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.49
Rot. Bonds6

About 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid

1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid (PubChem CID 177070554) has the molecular formula C9H13F3O5S2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid
PubChem CID177070554
Molecular FormulaC9H13F3O5S2
Molecular Weight322.33 g/mol
Exact Mass322.02
IUPAC Name1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CCSC1
InChIInChI=1S/C9H13F3O5S2/c10-7(9(11,12)19(14,15)16)1-3-17-8(13)6-2-4-18-5-6/h6-7H,1-5H2,(H,14,15,16)
InChIKeyMXFHFRGFUXFALC-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid (CID 177070554) is 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CCSC1.
What is the InChIKey of 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid?
The InChIKey is MXFHFRGFUXFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S2/c10-7(9(11,12)19(14,15)16)1-3-17-8(13)6-2-4-18-5-6/h6-7H,1-5H2,(H,14,15,16).
What are the key properties of 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid?
1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid has a molecular weight of 322.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid is sourced from PubChem (CID 177070554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).