4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid

C17H14F6O3S — CID 118048676

IUPAC4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(C(F)(F)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C17H14F6O3S/c1-3-8(2)9-4-6-10(7-5-9)17(22,23)11-12(18)14(20)16(27(24,25)26)15(21)13(11)19/h4-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyIJHMZTSUJYIVIK-UHFFFAOYSA-N
MW412.35 g/mol
LogP5.14
Rot. Bonds5

About 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 118048676) has the molecular formula C17H14F6O3S and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID118048676
Molecular FormulaC17H14F6O3S
Molecular Weight412.35 g/mol
Exact Mass412.06
IUPAC Name4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(C(F)(F)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C17H14F6O3S/c1-3-8(2)9-4-6-10(7-5-9)17(22,23)11-12(18)14(20)16(27(24,25)26)15(21)13(11)19/h4-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyIJHMZTSUJYIVIK-UHFFFAOYSA-N
XLogP5.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 121422739
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048680
1-butan-2-yl-4-fluorobenzene
CID 11829648

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 118048676) is 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)c1ccc(C(F)(F)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is IJHMZTSUJYIVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O3S/c1-3-8(2)9-4-6-10(7-5-9)17(22,23)11-12(18)14(20)16(27(24,25)26)15(21)13(11)19/h4-8H,3H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 412.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 118048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).