CID 167636295

C17H16B3F6NO5S — CID 167636295

IUPAC—
SMILES[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c(C[B])c1NC(=C)C
InChIInChI=1S/C17H16B3F6NO5S/c1-8(2)27-13-10(5-19)3-9(4-18)12(11(13)6-20)14(28)32-15(16(21,22)23,17(24,25)26)7-33(29,30)31/h3,27H,1,4-7H2,2H3,(H,29,30,31)
InChIKeyINPBFOOXTBABBB-UHFFFAOYSA-N
MW492.81 g/mol
LogP2.55
Rot. Bonds9

About CID 167636295

CID 167636295 (PubChem CID 167636295) has the molecular formula C17H16B3F6NO5S and a molecular weight of 492.81 g/mol.

Molecular Properties

Compound NameCID 167636295
PubChem CID167636295
Molecular FormulaC17H16B3F6NO5S
Molecular Weight492.81 g/mol
Exact Mass493.09
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c(C[B])c1NC(=C)C
InChIInChI=1S/C17H16B3F6NO5S/c1-8(2)27-13-10(5-19)3-9(4-18)12(11(13)6-20)14(28)32-15(16(21,22)23,17(24,25)26)7-33(29,30)31/h3,27H,1,4-7H2,2H3,(H,29,30,31)
InChIKeyINPBFOOXTBABBB-UHFFFAOYSA-N
XLogP2.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.81
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174093755
CID 174093755
3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 135244320
CID 163452391
CID 163452391
CID 157106049
CID 157106049
2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 170531077
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237637
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
CID 157177011
CID 157177011
2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 155323482
CID 174093762
CID 174093762
3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 155070048
CID 165107425
CID 165107425

Frequently Asked Questions

What is the IUPAC name of CID 167636295?
The IUPAC name of CID 167636295 (CID 167636295) is not available.
What is the SMILES notation for CID 167636295?
The canonical SMILES for CID 167636295 is [B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c(C[B])c1NC(=C)C.
What is the InChIKey of CID 167636295?
The InChIKey is INPBFOOXTBABBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16B3F6NO5S/c1-8(2)27-13-10(5-19)3-9(4-18)12(11(13)6-20)14(28)32-15(16(21,22)23,17(24,25)26)7-33(29,30)31/h3,27H,1,4-7H2,2H3,(H,29,30,31).
What are the key properties of CID 167636295?
CID 167636295 has a molecular weight of 492.81 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167636295 is sourced from PubChem (CID 167636295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).