[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate

C13H12F3NO5S3 — CID 23633403

IUPAC[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
SMILESC[C@@H](NS(=O)(=O)c1cccs1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO5S3/c1-9(17-24(18,19)12-3-2-8-23-12)10-4-6-11(7-5-10)22-25(20,21)13(14,15)16/h2-9,17H,1H3/t9-/m1/s1
InChIKeyZBMOZOLYRMHFFX-SECBINFHSA-N
MW415.44 g/mol
LogP3.02
Rot. Bonds6

About [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate

[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 23633403) has the molecular formula C13H12F3NO5S3 and a molecular weight of 415.44 g/mol. Its IUPAC name is [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
PubChem CID23633403
Molecular FormulaC13H12F3NO5S3
Molecular Weight415.44 g/mol
Exact Mass414.98
IUPAC Name[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate
SMILESC[C@@H](NS(=O)(=O)c1cccs1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO5S3/c1-9(17-24(18,19)12-3-2-8-23-12)10-4-6-11(7-5-10)22-25(20,21)13(14,15)16/h2-9,17H,1H3/t9-/m1/s1
InChIKeyZBMOZOLYRMHFFX-SECBINFHSA-N
XLogP3.02
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-propan-2-ylphenyl)ethyl]thiophene-2-sulfonamide
CID 22201168
[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
CID 174576553
N-[1-(3-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 51169508
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiophene-2-sulfonamide
CID 7028776
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]thiophene-2-sulfonamide
CID 9356126
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 35276912
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
N-(1-methoxypropan-2-yl)thiophene-2-sulfonamide
CID 3781964
N-(4-propan-2-yloxyphenyl)thiophene-2-sulfonamide
CID 5002728
S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
CID 102255642
N-(4-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 115477913
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate (CID 23633403) is [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate is C[C@@H](NS(=O)(=O)c1cccs1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZBMOZOLYRMHFFX-SECBINFHSA-N. The full InChI is InChI=1S/C13H12F3NO5S3/c1-9(17-24(18,19)12-3-2-8-23-12)10-4-6-11(7-5-10)22-25(20,21)13(14,15)16/h2-9,17H,1H3/t9-/m1/s1.
What are the key properties of [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate?
[4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 415.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(thiophen-2-ylsulfonylamino)ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23633403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).