4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate

C13H11F6O7S2- — CID 58195694

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H11F6O7S2/c1-7(26-11(21)8-2-4-9(20)5-3-8)6-10(27(22,23)12(14,15)16)28(24,25)13(17,18)19/h2-5,7,20H,6H2,1H3/q-1
InChIKeyQQWLPWCDWCNAEB-UHFFFAOYSA-N
MW457.35 g/mol
LogP2.69
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate (PubChem CID 58195694) has the molecular formula C13H11F6O7S2- and a molecular weight of 457.35 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate
PubChem CID58195694
Molecular FormulaC13H11F6O7S2-
Molecular Weight457.35 g/mol
Exact Mass456.99
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H11F6O7S2/c1-7(26-11(21)8-2-4-9(20)5-3-8)6-10(27(22,23)12(14,15)16)28(24,25)13(17,18)19/h2-5,7,20H,6H2,1H3/q-1
InChIKeyQQWLPWCDWCNAEB-UHFFFAOYSA-N
XLogP2.69
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
CID 58195638
4,4-bis(trifluoromethylsulfonyl)butan-2-yl (4-hydroxyphenyl) carbonate
CID 58195747
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate
CID 139711374
1-fluoroethyl 4-hydroxybenzoate
CID 175530732
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
CID 157452640
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate (CID 58195694) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccc(O)cc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate?
The InChIKey is QQWLPWCDWCNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6O7S2/c1-7(26-11(21)8-2-4-9(20)5-3-8)6-10(27(22,23)12(14,15)16)28(24,25)13(17,18)19/h2-5,7,20H,6H2,1H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate has a molecular weight of 457.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxybenzoate is sourced from PubChem (CID 58195694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).