1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate

C9H5Br2F6NO3S — CID 4658506

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate
SMILESNc1c(Br)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H5Br2F6NO3S/c10-4-1-3(2-5(11)6(4)18)22(19,20)21-7(8(12,13)14)9(15,16)17/h1-2,7H,18H2
InChIKeyLHCIBRRUFMPRDZ-UHFFFAOYSA-N
MW481.01 g/mol
LogP3.99
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate (PubChem CID 4658506) has the molecular formula C9H5Br2F6NO3S and a molecular weight of 481.01 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate
PubChem CID4658506
Molecular FormulaC9H5Br2F6NO3S
Molecular Weight481.01 g/mol
Exact Mass478.83
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate
SMILESNc1c(Br)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H5Br2F6NO3S/c10-4-1-3(2-5(11)6(4)18)22(19,20)21-7(8(12,13)14)9(15,16)17/h1-2,7H,18H2
InChIKeyLHCIBRRUFMPRDZ-UHFFFAOYSA-N
XLogP3.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate (CID 4658506) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate is Nc1c(Br)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate?
The InChIKey is LHCIBRRUFMPRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F6NO3S/c10-4-1-3(2-5(11)6(4)18)22(19,20)21-7(8(12,13)14)9(15,16)17/h1-2,7H,18H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate has a molecular weight of 481.01 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate is sourced from PubChem (CID 4658506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).