CID 171929419

C23H18ClF4NO5S — CID 171929419

IUPAC—
SMILESCN(Cc1ccc(OCC(=O)[O-])c(-c2cccc(C(F)(F)F)c2)c1)[S+](=O)(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18ClF4NO5S/c1-29(35(32,33)17-6-7-20(25)19(24)11-17)12-14-5-8-21(34-13-22(30)31)18(9-14)15-3-2-4-16(10-15)23(26,27)28/h2-11H,12-13H2,1H3,(H-,30,31,32,33)
InChIKeyUCTPTAZSCASTRA-UHFFFAOYSA-N
MW531.91 g/mol
LogP4.67
Rot. Bonds8

About CID 171929419

CID 171929419 (PubChem CID 171929419) has the molecular formula C23H18ClF4NO5S and a molecular weight of 531.91 g/mol.

Molecular Properties

Compound NameCID 171929419
PubChem CID171929419
Molecular FormulaC23H18ClF4NO5S
Molecular Weight531.91 g/mol
Exact Mass531.05
IUPAC Name—
SMILESCN(Cc1ccc(OCC(=O)[O-])c(-c2cccc(C(F)(F)F)c2)c1)[S+](=O)(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18ClF4NO5S/c1-29(35(32,33)17-6-7-20(25)19(24)11-17)12-14-5-8-21(34-13-22(30)31)18(9-14)15-3-2-4-16(10-15)23(26,27)28/h2-11H,12-13H2,1H3,(H-,30,31,32,33)
InChIKeyUCTPTAZSCASTRA-UHFFFAOYSA-N
XLogP4.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.91
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 171929419?
The IUPAC name of CID 171929419 (CID 171929419) is not available.
What is the SMILES notation for CID 171929419?
The canonical SMILES for CID 171929419 is CN(Cc1ccc(OCC(=O)[O-])c(-c2cccc(C(F)(F)F)c2)c1)[S+](=O)(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of CID 171929419?
The InChIKey is UCTPTAZSCASTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO5S/c1-29(35(32,33)17-6-7-20(25)19(24)11-17)12-14-5-8-21(34-13-22(30)31)18(9-14)15-3-2-4-16(10-15)23(26,27)28/h2-11H,12-13H2,1H3,(H-,30,31,32,33).
What are the key properties of CID 171929419?
CID 171929419 has a molecular weight of 531.91 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171929419 is sourced from PubChem (CID 171929419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).