(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate

C15H19F6NO8S3 — CID 58363951

IUPAC(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCC(C)c1ccc(OCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C15H19F6NO8S3/c1-4-10(2)11-5-7-12(8-6-11)29-9-30-33(27,28)15(20,21)13(16,17)14(18,19)32(25,26)22-31(3,23)24/h5-8,10,22H,4,9H2,1-3H3
InChIKeyKXRINSSUXKHHFL-UHFFFAOYSA-N
MW551.51 g/mol
LogP2.58
Rot. Bonds12

About (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate

(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 58363951) has the molecular formula C15H19F6NO8S3 and a molecular weight of 551.51 g/mol. Its IUPAC name is (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Name(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID58363951
Molecular FormulaC15H19F6NO8S3
Molecular Weight551.51 g/mol
Exact Mass551.02
IUPAC Name(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCC(C)c1ccc(OCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C15H19F6NO8S3/c1-4-10(2)11-5-7-12(8-6-11)29-9-30-33(27,28)15(20,21)13(16,17)14(18,19)32(25,26)22-31(3,23)24/h5-8,10,22H,4,9H2,1-3H3
InChIKeyKXRINSSUXKHHFL-UHFFFAOYSA-N
XLogP2.58
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
[4-(5-methylhexan-3-yl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 126552940
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 58363965
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 122415379
1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
CID 58559906
(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 140648658
N-[1-(4-butan-2-ylphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22204718
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate (CID 58363951) is (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate is CCC(C)c1ccc(OCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is KXRINSSUXKHHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6NO8S3/c1-4-10(2)11-5-7-12(8-6-11)29-9-30-33(27,28)15(20,21)13(16,17)14(18,19)32(25,26)22-31(3,23)24/h5-8,10,22H,4,9H2,1-3H3.
What are the key properties of (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 551.51 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 58363951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).