2-acetyloxy-4-(trifluoromethyl)benzenesulfonate

C9H6F3O5S- — CID 101450936

IUPAC2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C9H7F3O5S/c1-5(13)17-7-4-6(9(10,11)12)2-3-8(7)18(14,15)16/h2-4H,1H3,(H,14,15,16)/p-1
InChIKeyBJACOBJKTYQVDM-UHFFFAOYSA-M
MW283.20 g/mol
LogP1.53
Rot. Bonds2

About 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate

2-acetyloxy-4-(trifluoromethyl)benzenesulfonate (PubChem CID 101450936) has the molecular formula C9H6F3O5S- and a molecular weight of 283.20 g/mol. Its IUPAC name is 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
PubChem CID101450936
Molecular FormulaC9H6F3O5S-
Molecular Weight283.20 g/mol
Exact Mass282.99
IUPAC Name2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C9H7F3O5S/c1-5(13)17-7-4-6(9(10,11)12)2-3-8(7)18(14,15)16/h2-4H,1H3,(H,14,15,16)/p-1
InChIKeyBJACOBJKTYQVDM-UHFFFAOYSA-M
XLogP1.53
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate (CID 101450936) is 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate is CC(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-].
What is the InChIKey of 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is BJACOBJKTYQVDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3O5S/c1-5(13)17-7-4-6(9(10,11)12)2-3-8(7)18(14,15)16/h2-4H,1H3,(H,14,15,16)/p-1.
What are the key properties of 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate?
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 283.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 101450936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).