CID 158038663

C16H14BF6NO7S — CID 158038663

IUPAC—
SMILES[B]Cc1cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)OCC=C
InChIInChI=1S/C16H14BF6NO7S/c1-2-5-30-13(26)24-11-4-3-9(6-10(11)7-17)12(25)31-14(15(18,19)20,16(21,22)23)8-32(27,28)29/h2-4,6H,1,5,7-8H2,(H,24,26)(H,27,28,29)
InChIKeyUFGDGKLWBIELTB-UHFFFAOYSA-N
MW489.16 g/mol
LogP3.00
Rot. Bonds8

About CID 158038663

CID 158038663 (PubChem CID 158038663) has the molecular formula C16H14BF6NO7S and a molecular weight of 489.16 g/mol.

Molecular Properties

Compound NameCID 158038663
PubChem CID158038663
Molecular FormulaC16H14BF6NO7S
Molecular Weight489.16 g/mol
Exact Mass489.05
IUPAC Name—
SMILES[B]Cc1cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)OCC=C
InChIInChI=1S/C16H14BF6NO7S/c1-2-5-30-13(26)24-11-4-3-9(6-10(11)7-17)12(25)31-14(15(18,19)20,16(21,22)23)8-32(27,28)29/h2-4,6H,1,5,7-8H2,(H,24,26)(H,27,28,29)
InChIKeyUFGDGKLWBIELTB-UHFFFAOYSA-N
XLogP3.00
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.16
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 170531077
CID 167636295
CID 167636295
2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466909
4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167734701
2-(2-acetyloxy-4-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-2-(2-methylpropanoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-2-propanoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 159725245
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078259
prop-2-enyl N-(2-iodo-4-methylphenyl)carbamate
CID 6426310
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
CID 157177011
CID 157177011
prop-2-enyl N-[2-amino-6-[(2-chloro-4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152218
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964

Frequently Asked Questions

What is the IUPAC name of CID 158038663?
The IUPAC name of CID 158038663 (CID 158038663) is not available.
What is the SMILES notation for CID 158038663?
The canonical SMILES for CID 158038663 is [B]Cc1cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)OCC=C.
What is the InChIKey of CID 158038663?
The InChIKey is UFGDGKLWBIELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF6NO7S/c1-2-5-30-13(26)24-11-4-3-9(6-10(11)7-17)12(25)31-14(15(18,19)20,16(21,22)23)8-32(27,28)29/h2-4,6H,1,5,7-8H2,(H,24,26)(H,27,28,29).
What are the key properties of CID 158038663?
CID 158038663 has a molecular weight of 489.16 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158038663 is sourced from PubChem (CID 158038663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).