[5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate

C18H12F3NO6S2 — CID 68797883

IUPAC[5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H12F3NO6S2/c19-18(20,21)28-13-8-4-5-9-15(13)30(25,26)22-12-10-14(11-6-2-1-3-7-11)29-16(12)27-17(23)24/h1-10,22H,(H,23,24)
InChIKeyPZGUPVDKPJMYLL-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.17
Rot. Bonds6

About [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate

[5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68797883) has the molecular formula C18H12F3NO6S2 and a molecular weight of 459.42 g/mol. Its IUPAC name is [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate
PubChem CID68797883
Molecular FormulaC18H12F3NO6S2
Molecular Weight459.42 g/mol
Exact Mass459.01
IUPAC Name[5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H12F3NO6S2/c19-18(20,21)28-13-8-4-5-9-15(13)30(25,26)22-12-10-14(11-6-2-1-3-7-11)29-16(12)27-17(23)24/h1-10,22H,(H,23,24)
InChIKeyPZGUPVDKPJMYLL-UHFFFAOYSA-N
XLogP5.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate (CID 68797883) is [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is PZGUPVDKPJMYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO6S2/c19-18(20,21)28-13-8-4-5-9-15(13)30(25,26)22-12-10-14(11-6-2-1-3-7-11)29-16(12)27-17(23)24/h1-10,22H,(H,23,24).
What are the key properties of [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
[5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 459.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).