CID 134791838

C20H17ClF3NO4S — CID 134791838

IUPAC—
SMILESO=C1CC2(CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)Oc2cc(Cl)ccc21
InChIInChI=1S/C20H17ClF3NO4S/c21-14-4-5-16-17(26)12-19(29-18(16)11-14)6-8-25(9-7-19)30(27,28)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9,12H2
InChIKeySXWWAJYHBDWUAN-UHFFFAOYSA-N
MW459.87 g/mol
LogP4.76
Rot. Bonds2

About CID 134791838

CID 134791838 (PubChem CID 134791838) has the molecular formula C20H17ClF3NO4S and a molecular weight of 459.87 g/mol.

Molecular Properties

Compound NameCID 134791838
PubChem CID134791838
Molecular FormulaC20H17ClF3NO4S
Molecular Weight459.87 g/mol
Exact Mass459.05
IUPAC Name—
SMILESO=C1CC2(CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)Oc2cc(Cl)ccc21
InChIInChI=1S/C20H17ClF3NO4S/c21-14-4-5-16-17(26)12-19(29-18(16)11-14)6-8-25(9-7-19)30(27,28)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9,12H2
InChIKeySXWWAJYHBDWUAN-UHFFFAOYSA-N
XLogP4.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134791838?
The IUPAC name of CID 134791838 (CID 134791838) is not available.
What is the SMILES notation for CID 134791838?
The canonical SMILES for CID 134791838 is O=C1CC2(CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)Oc2cc(Cl)ccc21.
What is the InChIKey of CID 134791838?
The InChIKey is SXWWAJYHBDWUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO4S/c21-14-4-5-16-17(26)12-19(29-18(16)11-14)6-8-25(9-7-19)30(27,28)15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9,12H2.
What are the key properties of CID 134791838?
CID 134791838 has a molecular weight of 459.87 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791838 is sourced from PubChem (CID 134791838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).