CID 46925907

C18H16F2N2O5S2 — CID 46925907

IUPAC—
SMILESO=[S+]([O-])(c1cc2ccccc2o1)N1CCN([S+](=O)([O-])c2c(F)cccc2F)CC1
InChIInChI=1S/C18H16F2N2O5S2/c19-14-5-3-6-15(20)18(14)29(25,26)22-10-8-21(9-11-22)28(23,24)17-12-13-4-1-2-7-16(13)27-17/h1-7,12H,8-11H2
InChIKeyKNOFAKHKMYTJLQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.84
Rot. Bonds4

About CID 46925907

CID 46925907 (PubChem CID 46925907) has the molecular formula C18H16F2N2O5S2 and a molecular weight of 442.47 g/mol.

Molecular Properties

Compound NameCID 46925907
PubChem CID46925907
Molecular FormulaC18H16F2N2O5S2
Molecular Weight442.47 g/mol
Exact Mass442.05
IUPAC Name—
SMILESO=[S+]([O-])(c1cc2ccccc2o1)N1CCN([S+](=O)([O-])c2c(F)cccc2F)CC1
InChIInChI=1S/C18H16F2N2O5S2/c19-14-5-3-6-15(20)18(14)29(25,26)22-10-8-21(9-11-22)28(23,24)17-12-13-4-1-2-7-16(13)27-17/h1-7,12H,8-11H2
InChIKeyKNOFAKHKMYTJLQ-UHFFFAOYSA-N
XLogP2.84
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 46925907?
The IUPAC name of CID 46925907 (CID 46925907) is not available.
What is the SMILES notation for CID 46925907?
The canonical SMILES for CID 46925907 is O=[S+]([O-])(c1cc2ccccc2o1)N1CCN([S+](=O)([O-])c2c(F)cccc2F)CC1.
What is the InChIKey of CID 46925907?
The InChIKey is KNOFAKHKMYTJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O5S2/c19-14-5-3-6-15(20)18(14)29(25,26)22-10-8-21(9-11-22)28(23,24)17-12-13-4-1-2-7-16(13)27-17/h1-7,12H,8-11H2.
What are the key properties of CID 46925907?
CID 46925907 has a molecular weight of 442.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46925907 is sourced from PubChem (CID 46925907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).