1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid

C10H4Br3F5O5S — CID 155784724

IUPAC1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C10H4Br3F5O5S/c11-3-1-4(6(13)5(12)2-3)7(19)23-8(9(14,15)16)10(17,18)24(20,21)22/h1-2,8H,(H,20,21,22)
InChIKeyMDVHFWDSEDHZGI-UHFFFAOYSA-N
MW570.91 g/mol
LogP4.54
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid (PubChem CID 155784724) has the molecular formula C10H4Br3F5O5S and a molecular weight of 570.91 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
PubChem CID155784724
Molecular FormulaC10H4Br3F5O5S
Molecular Weight570.91 g/mol
Exact Mass567.72
IUPAC Name1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C10H4Br3F5O5S/c11-3-1-4(6(13)5(12)2-3)7(19)23-8(9(14,15)16)10(17,18)24(20,21)22/h1-2,8H,(H,20,21,22)
InChIKeyMDVHFWDSEDHZGI-UHFFFAOYSA-N
XLogP4.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070552
1,1,3,3,3-pentafluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070510
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
CID 160589288
CID 160589288
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate
CID 156666448
4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666365
ethyl 2,3,5-tribromobenzoate
CID 112694304
1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
CID 170402093

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid (CID 155784724) is 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(Br)cc(Br)c1Br.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is MDVHFWDSEDHZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br3F5O5S/c11-3-1-4(6(13)5(12)2-3)7(19)23-8(9(14,15)16)10(17,18)24(20,21)22/h1-2,8H,(H,20,21,22).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 570.91 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 155784724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).