CID 157106049

C31H28B6F6O9S — CID 157106049

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1
InChIInChI=1S/C31H28B6F6O9S/c32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49/h1-4,17-19H,5-14H2,(H,47,48,49)
InChIKeyZMAPMJVFSQGEEL-UHFFFAOYSA-N
MW755.48 g/mol
LogP2.54
Rot. Bonds14

About CID 157106049

CID 157106049 (PubChem CID 157106049) has the molecular formula C31H28B6F6O9S and a molecular weight of 755.48 g/mol.

Molecular Properties

Compound NameCID 157106049
PubChem CID157106049
Molecular FormulaC31H28B6F6O9S
Molecular Weight755.48 g/mol
Exact Mass756.19
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1
InChIInChI=1S/C31H28B6F6O9S/c32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49/h1-4,17-19H,5-14H2,(H,47,48,49)
InChIKeyZMAPMJVFSQGEEL-UHFFFAOYSA-N
XLogP2.54
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134243258
CID 159621966
CID 159621966
CID 174152018
CID 174152018
2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 157090699
CID 158834282
CID 158834282
CID 174093755
CID 174093755
CID 167585895
CID 167585895
CID 163762790
CID 163762790
CID 174151434
CID 174151434
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
CID 157177011
CID 157177011
CID 167585890
CID 167585890

Frequently Asked Questions

What is the IUPAC name of CID 157106049?
The IUPAC name of CID 157106049 (CID 157106049) is not available.
What is the SMILES notation for CID 157106049?
The canonical SMILES for CID 157106049 is [B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1.
What is the InChIKey of CID 157106049?
The InChIKey is ZMAPMJVFSQGEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28B6F6O9S/c32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49/h1-4,17-19H,5-14H2,(H,47,48,49).
What are the key properties of CID 157106049?
CID 157106049 has a molecular weight of 755.48 g/mol, XLogP of 2.54, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157106049 is sourced from PubChem (CID 157106049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).