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

C18H12F3NO5S2 — CID 68800421

IUPAC[5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO5S2/c19-18(20,21)12-7-4-8-13(9-12)29(25,26)22-14-10-15(11-5-2-1-3-6-11)28-16(14)27-17(23)24/h1-10,22H,(H,23,24)
InChIKeyXSYGVLKNMVXQEL-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.29
Rot. Bonds5

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

[5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68800421) has the molecular formula C18H12F3NO5S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate
PubChem CID68800421
Molecular FormulaC18H12F3NO5S2
Molecular Weight443.42 g/mol
Exact Mass443.01
IUPAC Name[5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO5S2/c19-18(20,21)12-7-4-8-13(9-12)29(25,26)22-14-10-15(11-5-2-1-3-6-11)28-16(14)27-17(23)24/h1-10,22H,(H,23,24)
InChIKeyXSYGVLKNMVXQEL-UHFFFAOYSA-N
XLogP5.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate (CID 68800421) is [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is XSYGVLKNMVXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S2/c19-18(20,21)12-7-4-8-13(9-12)29(25,26)22-14-10-15(11-5-2-1-3-6-11)28-16(14)27-17(23)24/h1-10,22H,(H,23,24).
What are the key properties of [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate?
[5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 443.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).