CID 174093762

C17H18BF6NO7S — CID 174093762

IUPAC—
SMILES[B]c1cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H18BF6NO7S/c1-14(2,3)32-13(27)25(4)11-6-5-9(7-10(11)18)12(26)31-15(16(19,20)21,17(22,23)24)8-33(28,29)30/h5-7H,8H2,1-4H3,(H,28,29,30)
InChIKeyKDQHTJDTSGCMHI-UHFFFAOYSA-N
MW505.20 g/mol
LogP2.76
Rot. Bonds5

About CID 174093762

CID 174093762 (PubChem CID 174093762) has the molecular formula C17H18BF6NO7S and a molecular weight of 505.20 g/mol.

Molecular Properties

Compound NameCID 174093762
PubChem CID174093762
Molecular FormulaC17H18BF6NO7S
Molecular Weight505.20 g/mol
Exact Mass505.08
IUPAC Name—
SMILES[B]c1cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H18BF6NO7S/c1-14(2,3)32-13(27)25(4)11-6-5-9(7-10(11)18)12(26)31-15(16(19,20)21,17(22,23)24)8-33(28,29)30/h5-7H,8H2,1-4H3,(H,28,29,30)
InChIKeyKDQHTJDTSGCMHI-UHFFFAOYSA-N
XLogP2.76
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 170531077
1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
CID 164728165
3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078259
CID 163452391
CID 163452391
CID 158038663
CID 158038663
CID 174093755
CID 174093755
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 166044366
3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384386
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate
CID 167388492
tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate
CID 10434164

Frequently Asked Questions

What is the IUPAC name of CID 174093762?
The IUPAC name of CID 174093762 (CID 174093762) is not available.
What is the SMILES notation for CID 174093762?
The canonical SMILES for CID 174093762 is [B]c1cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of CID 174093762?
The InChIKey is KDQHTJDTSGCMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BF6NO7S/c1-14(2,3)32-13(27)25(4)11-6-5-9(7-10(11)18)12(26)31-15(16(19,20)21,17(22,23)24)8-33(28,29)30/h5-7H,8H2,1-4H3,(H,28,29,30).
What are the key properties of CID 174093762?
CID 174093762 has a molecular weight of 505.20 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093762 is sourced from PubChem (CID 174093762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).