CID 174065490

C16H11B4F3O9S — CID 174065490

IUPAC—
SMILES[B]Cc1c([B])c(C[B])c(C(=O)O/C=C/C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C(=O)O)c1[B]
InChIInChI=1S/C16H11B4F3O9S/c17-3-6-10(11(14(25)26)13(20)7(4-18)12(6)19)15(27)31-2-1-9(24)32-8(16(21,22)23)5-33(28,29)30/h1-2,8H,3-5H2,(H,25,26)(H,28,29,30)/b2-1+
InChIKeyBJJKRHPZKYSVHZ-OWOJBTEDSA-N
MW479.56 g/mol
LogP-1.66
Rot. Bonds9

About CID 174065490

CID 174065490 (PubChem CID 174065490) has the molecular formula C16H11B4F3O9S and a molecular weight of 479.56 g/mol.

Molecular Properties

Compound NameCID 174065490
PubChem CID174065490
Molecular FormulaC16H11B4F3O9S
Molecular Weight479.56 g/mol
Exact Mass480.04
IUPAC Name—
SMILES[B]Cc1c([B])c(C[B])c(C(=O)O/C=C/C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C(=O)O)c1[B]
InChIInChI=1S/C16H11B4F3O9S/c17-3-6-10(11(14(25)26)13(20)7(4-18)12(6)19)15(27)31-2-1-9(24)32-8(16(21,22)23)5-33(28,29)30/h1-2,8H,3-5H2,(H,25,26)(H,28,29,30)/b2-1+
InChIKeyBJJKRHPZKYSVHZ-OWOJBTEDSA-N
XLogP-1.66
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174065483
3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 134379851
CID 165107425
CID 165107425
CID 174065471
CID 174065471
CID 157118011
CID 157118011
CID 158808190
CID 158808190
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
CID 174065503
CID 174065503
2,3,4,5-tetraiodo-6-[[3-oxo-3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyprop-1-ynyl]carbamoyl]benzoic acid
CID 160974711
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685

Frequently Asked Questions

What is the IUPAC name of CID 174065490?
The IUPAC name of CID 174065490 (CID 174065490) is not available.
What is the SMILES notation for CID 174065490?
The canonical SMILES for CID 174065490 is [B]Cc1c([B])c(C[B])c(C(=O)O/C=C/C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C(=O)O)c1[B].
What is the InChIKey of CID 174065490?
The InChIKey is BJJKRHPZKYSVHZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H11B4F3O9S/c17-3-6-10(11(14(25)26)13(20)7(4-18)12(6)19)15(27)31-2-1-9(24)32-8(16(21,22)23)5-33(28,29)30/h1-2,8H,3-5H2,(H,25,26)(H,28,29,30)/b2-1+.
What are the key properties of CID 174065490?
CID 174065490 has a molecular weight of 479.56 g/mol, XLogP of -1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065490 is sourced from PubChem (CID 174065490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).