CID 20697987

C25H25F2O3S+ — CID 20697987

IUPAC—
SMILESCC(C)(C)OC(=O)COc1ccc([S+](=C(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25F2O3S/c1-25(2,3)30-23(28)18-29-19-14-16-22(17-15-19)31(24(26)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyMZUQFSLBWCCPEH-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.06
Rot. Bonds6

About CID 20697987

CID 20697987 (PubChem CID 20697987) has the molecular formula C25H25F2O3S+ and a molecular weight of 443.54 g/mol.

Molecular Properties

Compound NameCID 20697987
PubChem CID20697987
Molecular FormulaC25H25F2O3S+
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name—
SMILESCC(C)(C)OC(=O)COc1ccc([S+](=C(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25F2O3S/c1-25(2,3)30-23(28)18-29-19-14-16-22(17-15-19)31(24(26)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyMZUQFSLBWCCPEH-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20697987?
The IUPAC name of CID 20697987 (CID 20697987) is not available.
What is the SMILES notation for CID 20697987?
The canonical SMILES for CID 20697987 is CC(C)(C)OC(=O)COc1ccc([S+](=C(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 20697987?
The InChIKey is MZUQFSLBWCCPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2O3S/c1-25(2,3)30-23(28)18-29-19-14-16-22(17-15-19)31(24(26)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1.
What are the key properties of CID 20697987?
CID 20697987 has a molecular weight of 443.54 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20697987 is sourced from PubChem (CID 20697987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).