CID 174152018

C27H25B5F2O8S — CID 174152018

IUPAC—
SMILES[B]Cc1ccc(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CCC2C(=O)C(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C27H25B5F2O8S/c28-9-14-1-4-22(17(5-14)11-30)41-26(37)21-8-16(2-3-20(21)24(35)27(33,34)43(38,39)40)25(36)42-23-18(12-31)6-15(10-29)7-19(23)13-32/h1,4-7,16,20-21H,2-3,8-13H2,(H,38,39,40)
InChIKeyAFRLAVPQSGSPEM-UHFFFAOYSA-N
MW601.61 g/mol
LogP1.62
Rot. Bonds12

About CID 174152018

CID 174152018 (PubChem CID 174152018) has the molecular formula C27H25B5F2O8S and a molecular weight of 601.61 g/mol.

Molecular Properties

Compound NameCID 174152018
PubChem CID174152018
Molecular FormulaC27H25B5F2O8S
Molecular Weight601.61 g/mol
Exact Mass602.17
IUPAC Name—
SMILES[B]Cc1ccc(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CCC2C(=O)C(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C27H25B5F2O8S/c28-9-14-1-4-22(17(5-14)11-30)41-26(37)21-8-16(2-3-20(21)24(35)27(33,34)43(38,39)40)25(36)42-23-18(12-31)6-15(10-29)7-19(23)13-32/h1,4-7,16,20-21H,2-3,8-13H2,(H,38,39,40)
InChIKeyAFRLAVPQSGSPEM-UHFFFAOYSA-N
XLogP1.62
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of CID 174152018?
The IUPAC name of CID 174152018 (CID 174152018) is not available.
What is the SMILES notation for CID 174152018?
The canonical SMILES for CID 174152018 is [B]Cc1ccc(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CCC2C(=O)C(F)(F)S(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 174152018?
The InChIKey is AFRLAVPQSGSPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25B5F2O8S/c28-9-14-1-4-22(17(5-14)11-30)41-26(37)21-8-16(2-3-20(21)24(35)27(33,34)43(38,39)40)25(36)42-23-18(12-31)6-15(10-29)7-19(23)13-32/h1,4-7,16,20-21H,2-3,8-13H2,(H,38,39,40).
What are the key properties of CID 174152018?
CID 174152018 has a molecular weight of 601.61 g/mol, XLogP of 1.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174152018 is sourced from PubChem (CID 174152018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).