[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate

C18H12F7NO5S — CID 170128452

IUPAC[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)NC(=O)c2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F7NO5S/c1-10(27)31-13-6-8-14(9-7-13)32(29,30)26-15(28)11-2-4-12(5-3-11)16(19,20)17(21,22)18(23,24)25/h2-9H,1H3,(H,26,28)
InChIKeyYACGBLQXWDPDSK-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.02
Rot. Bonds6

About [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate

[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate (PubChem CID 170128452) has the molecular formula C18H12F7NO5S and a molecular weight of 487.35 g/mol. Its IUPAC name is [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate
PubChem CID170128452
Molecular FormulaC18H12F7NO5S
Molecular Weight487.35 g/mol
Exact Mass487.03
IUPAC Name[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)NC(=O)c2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F7NO5S/c1-10(27)31-13-6-8-14(9-7-13)32(29,30)26-15(28)11-2-4-12(5-3-11)16(19,20)17(21,22)18(23,24)25/h2-9H,1H3,(H,26,28)
InChIKeyYACGBLQXWDPDSK-UHFFFAOYSA-N
XLogP4.02
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 88917990
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate
CID 170128460
N-(4-aminophenyl)sulfonyl-4-methoxybenzamide
CID 90673049
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide
CID 59994942
[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate
CID 139452941
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
4-phenoxy-N-(4-phenylphenyl)sulfonylbenzamide
CID 53473228
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate (CID 170128452) is [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate is CC(=O)Oc1ccc(S(=O)(=O)NC(=O)c2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate?
The InChIKey is YACGBLQXWDPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7NO5S/c1-10(27)31-13-6-8-14(9-7-13)32(29,30)26-15(28)11-2-4-12(5-3-11)16(19,20)17(21,22)18(23,24)25/h2-9H,1H3,(H,26,28).
What are the key properties of [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate?
[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate has a molecular weight of 487.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate is sourced from PubChem (CID 170128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).