(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol

C10H9F3O4S — CID 11076887

IUPAC(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol
SMILESO=S(=O)(/C=C/C(O)(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)9(14,15)6-7-18(16,17)8-4-2-1-3-5-8/h1-7,14-15H/b7-6+
InChIKeyBGEZDULKRPRIDI-VOTSOKGWSA-N
MW282.24 g/mol
LogP1.22
Rot. Bonds3

About (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol

(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol (PubChem CID 11076887) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol.

Molecular Properties

Compound Name(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol
PubChem CID11076887
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol
SMILESO=S(=O)(/C=C/C(O)(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)9(14,15)6-7-18(16,17)8-4-2-1-3-5-8/h1-7,14-15H/b7-6+
InChIKeyBGEZDULKRPRIDI-VOTSOKGWSA-N
XLogP1.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol?
The IUPAC name of (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol (CID 11076887) is (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol.
What is the SMILES notation for (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol?
The canonical SMILES for (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol is O=S(=O)(/C=C/C(O)(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol?
The InChIKey is BGEZDULKRPRIDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)9(14,15)6-7-18(16,17)8-4-2-1-3-5-8/h1-7,14-15H/b7-6+.
What are the key properties of (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol?
(E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol has a molecular weight of 282.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfonyl)-1,1,1-trifluorobut-3-ene-2,2-diol is sourced from PubChem (CID 11076887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).