2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene

C12H10BrF7O3S — CID 135024699

IUPAC2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H10BrF7O3S/c1-6(2)23-9-4-3-7(5-8(9)13)24(21,22)12(19,20)10(14,15)11(16,17)18/h3-6H,1-2H3
InChIKeyVYNFHARUGGKCBY-UHFFFAOYSA-N
MW447.17 g/mol
LogP4.80
Rot. Bonds5

About 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene

2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene (PubChem CID 135024699) has the molecular formula C12H10BrF7O3S and a molecular weight of 447.17 g/mol. Its IUPAC name is 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene
PubChem CID135024699
Molecular FormulaC12H10BrF7O3S
Molecular Weight447.17 g/mol
Exact Mass445.94
IUPAC Name2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H10BrF7O3S/c1-6(2)23-9-4-3-7(5-8(9)13)24(21,22)12(19,20)10(14,15)11(16,17)18/h3-6H,1-2H3
InChIKeyVYNFHARUGGKCBY-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.17
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Sulfonylbis(3,5-dibromo-4-(2,3-dibromopropoxy)benzene)
CID 3016379
1-[2-Bromo-4-(trifluoromethylsulfonyl)phenoxy]-2,4-difluorobenzene
CID 117942593
2-[2-Bromo-4-(trifluoromethylsulfonyl)phenoxy]-1,3-difluorobenzene
CID 117947004
3-Bromo-4-ethoxybenzene-1-sulfonyl chloride
CID 43154920
3-Bromo-4-ethoxybenzene-1-sulfonamide
CID 43164336
3-Bromo-4-(2-methoxyethoxy)benzene-1-sulfonyl chloride
CID 43154915
3-Bromo-4-(3-fluorophenoxy)benzene-1-sulfonyl chloride
CID 61711411
3-Bromo-4-(4-fluorophenoxy)benzene-1-sulfonyl chloride
CID 61714380
3-Bromo-4-phenoxybenzene-1-sulfonyl chloride
CID 61714381
2-Bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
CID 135024695
1,3-Dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene
CID 4245644
1,3-Dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene
CID 4599436

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene?
The IUPAC name of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene (CID 135024699) is 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene?
The canonical SMILES for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene is CC(C)Oc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene?
The InChIKey is VYNFHARUGGKCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF7O3S/c1-6(2)23-9-4-3-7(5-8(9)13)24(21,22)12(19,20)10(14,15)11(16,17)18/h3-6H,1-2H3.
What are the key properties of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene?
2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene has a molecular weight of 447.17 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene is sourced from PubChem (CID 135024699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).