(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate

C14H13F5O5S — CID 158215988

IUPAC(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)cc1
InChIInChI=1S/C14H13F5O5S/c1-8(2)9-4-6-10(7-5-9)11(20)24-12(13(15,16)17)14(18,19)25(21,22)23-3/h4-7,12H,1H2,2-3H3
InChIKeyCQIDMGCJYZGYDA-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.38
Rot. Bonds6

About (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate

(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate (PubChem CID 158215988) has the molecular formula C14H13F5O5S and a molecular weight of 388.31 g/mol. Its IUPAC name is (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate.

Molecular Properties

Compound Name(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
PubChem CID158215988
Molecular FormulaC14H13F5O5S
Molecular Weight388.31 g/mol
Exact Mass388.04
IUPAC Name(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)cc1
InChIInChI=1S/C14H13F5O5S/c1-8(2)9-4-6-10(7-5-9)11(20)24-12(13(15,16)17)14(18,19)25(21,22)23-3/h4-7,12H,1H2,2-3H3
InChIKeyCQIDMGCJYZGYDA-UHFFFAOYSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 91410457
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
CID 59222726
[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate
CID 87227656
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
CID 170225256
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate?
The IUPAC name of (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate (CID 158215988) is (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate.
What is the SMILES notation for (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate?
The canonical SMILES for (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate is C=C(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)cc1.
What is the InChIKey of (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate?
The InChIKey is CQIDMGCJYZGYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O5S/c1-8(2)9-4-6-10(7-5-9)11(20)24-12(13(15,16)17)14(18,19)25(21,22)23-3/h4-7,12H,1H2,2-3H3.
What are the key properties of (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate?
(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate has a molecular weight of 388.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 158215988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).