CID 161424204

C20H20F3NO7S — CID 161424204

IUPAC—
SMILESCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C20H14F3NO7S.3H2/c1-2-5-16(25)30-11-4-6-12-9-10-15-17-13(12)7-3-8-14(17)18(26)24(19(15)27)31-32(28,29)20(21,22)23;;;/h3,7-10H,2,5,11H2,1H3;3*1H/i;2*1+2T;1+2
InChIKeyVXDGQSBZORPZNG-ODBCJCQZSA-N
MW485.48 g/mol
LogP3.65
Rot. Bonds5

About CID 161424204

CID 161424204 (PubChem CID 161424204) has the molecular formula C20H20F3NO7S and a molecular weight of 485.48 g/mol.

Molecular Properties

Compound NameCID 161424204
PubChem CID161424204
Molecular FormulaC20H20F3NO7S
Molecular Weight485.48 g/mol
Exact Mass485.13
IUPAC Name—
SMILESCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C20H14F3NO7S.3H2/c1-2-5-16(25)30-11-4-6-12-9-10-15-17-13(12)7-3-8-14(17)18(26)24(19(15)27)31-32(28,29)20(21,22)23;;;/h3,7-10H,2,5,11H2,1H3;3*1H/i;2*1+2T;1+2
InChIKeyVXDGQSBZORPZNG-ODBCJCQZSA-N
XLogP3.65
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161424204?
The IUPAC name of CID 161424204 (CID 161424204) is not available.
What is the SMILES notation for CID 161424204?
The canonical SMILES for CID 161424204 is CCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 161424204?
The InChIKey is VXDGQSBZORPZNG-ODBCJCQZSA-N. The full InChI is InChI=1S/C20H14F3NO7S.3H2/c1-2-5-16(25)30-11-4-6-12-9-10-15-17-13(12)7-3-8-14(17)18(26)24(19(15)27)31-32(28,29)20(21,22)23;;;/h3,7-10H,2,5,11H2,1H3;3*1H/i;2*1+2T;1+2.
What are the key properties of CID 161424204?
CID 161424204 has a molecular weight of 485.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161424204 is sourced from PubChem (CID 161424204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).