[4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite

C16H20F3NO5S2 — CID 87963259

IUPAC[4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite
SMILESCCCS(=O)(=O)NC1CCCC=C1c1ccc(OS(=O)OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO5S2/c1-2-11-27(22,23)20-15-6-4-3-5-14(15)12-7-9-13(10-8-12)24-26(21)25-16(17,18)19/h5,7-10,15,20H,2-4,6,11H2,1H3
InChIKeyLPRUGEZFLVLCLD-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.45
Rot. Bonds8

About [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite

[4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite (PubChem CID 87963259) has the molecular formula C16H20F3NO5S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite.

Molecular Properties

Compound Name[4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite
PubChem CID87963259
Molecular FormulaC16H20F3NO5S2
Molecular Weight427.47 g/mol
Exact Mass427.07
IUPAC Name[4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite
SMILESCCCS(=O)(=O)NC1CCCC=C1c1ccc(OS(=O)OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO5S2/c1-2-11-27(22,23)20-15-6-4-3-5-14(15)12-7-9-13(10-8-12)24-26(21)25-16(17,18)19/h5,7-10,15,20H,2-4,6,11H2,1H3
InChIKeyLPRUGEZFLVLCLD-UHFFFAOYSA-N
XLogP3.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite?
The IUPAC name of [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite (CID 87963259) is [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite.
What is the SMILES notation for [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite?
The canonical SMILES for [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite is CCCS(=O)(=O)NC1CCCC=C1c1ccc(OS(=O)OC(F)(F)F)cc1.
What is the InChIKey of [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite?
The InChIKey is LPRUGEZFLVLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5S2/c1-2-11-27(22,23)20-15-6-4-3-5-14(15)12-7-9-13(10-8-12)24-26(21)25-16(17,18)19/h5,7-10,15,20H,2-4,6,11H2,1H3.
What are the key properties of [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite?
[4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite has a molecular weight of 427.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(propylsulfonylamino)cyclohexen-1-yl]phenyl] trifluoromethyl sulfite is sourced from PubChem (CID 87963259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).