[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate

C18H15F3N2O7S3 — CID 10118981

IUPAC[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESO=C(NO)[C@H](NS(=O)(=O)Cc1ccc2sccc2c1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O7S3/c19-18(20,21)33(28,29)30-14-4-2-12(3-5-14)16(17(24)22-25)23-32(26,27)10-11-1-6-15-13(9-11)7-8-31-15/h1-9,16,23,25H,10H2,(H,22,24)/t16-/m1/s1
InChIKeyHQMJZZVEKMRCEH-MRXNPFEDSA-N
MW524.52 g/mol
LogP2.80
Rot. Bonds8

About [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate

[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate (PubChem CID 10118981) has the molecular formula C18H15F3N2O7S3 and a molecular weight of 524.52 g/mol. Its IUPAC name is [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate
PubChem CID10118981
Molecular FormulaC18H15F3N2O7S3
Molecular Weight524.52 g/mol
Exact Mass524.00
IUPAC Name[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate
SMILESO=C(NO)[C@H](NS(=O)(=O)Cc1ccc2sccc2c1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O7S3/c19-18(20,21)33(28,29)30-14-4-2-12(3-5-14)16(17(24)22-25)23-32(26,27)10-11-1-6-15-13(9-11)7-8-31-15/h1-9,16,23,25H,10H2,(H,22,24)/t16-/m1/s1
InChIKeyHQMJZZVEKMRCEH-MRXNPFEDSA-N
XLogP2.80
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate (CID 10118981) is [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate is O=C(NO)[C@H](NS(=O)(=O)Cc1ccc2sccc2c1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HQMJZZVEKMRCEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15F3N2O7S3/c19-18(20,21)33(28,29)30-14-4-2-12(3-5-14)16(17(24)22-25)23-32(26,27)10-11-1-6-15-13(9-11)7-8-31-15/h1-9,16,23,25H,10H2,(H,22,24)/t16-/m1/s1.
What are the key properties of [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate?
[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 524.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10118981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).