4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol

C10H9F3O4S — CID 174598000

IUPAC4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol
SMILESC=CC(C(F)(F)F)S(=O)(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H9F3O4S/c1-2-9(10(11,12)13)18(16,17)6-3-4-7(14)8(15)5-6/h2-5,9,14-15H,1H2
InChIKeyQJCMICFPPLKIEY-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.99
Rot. Bonds3

About 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol

4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol (PubChem CID 174598000) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol
PubChem CID174598000
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol
SMILESC=CC(C(F)(F)F)S(=O)(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H9F3O4S/c1-2-9(10(11,12)13)18(16,17)6-3-4-7(14)8(15)5-6/h2-5,9,14-15H,1H2
InChIKeyQJCMICFPPLKIEY-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol?
The IUPAC name of 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol (CID 174598000) is 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol?
The canonical SMILES for 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol is C=CC(C(F)(F)F)S(=O)(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol?
The InChIKey is QJCMICFPPLKIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-2-9(10(11,12)13)18(16,17)6-3-4-7(14)8(15)5-6/h2-5,9,14-15H,1H2.
What are the key properties of 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol?
4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol has a molecular weight of 282.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol is sourced from PubChem (CID 174598000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).