[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

C16H14F3NO5S — CID 20816476

IUPAC[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=[N+]([O-])c1cccc(-c2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)c1
InChIInChI=1S/C16H14F3NO5S/c17-16(18,19)8-3-9-26(23,24)25-15-7-2-5-13(11-15)12-4-1-6-14(10-12)20(21)22/h1-2,4-7,10-11H,3,8-9H2
InChIKeyNXXRGCCVMWUQEO-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.31
Rot. Bonds7

About [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 20816476) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID20816476
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=[N+]([O-])c1cccc(-c2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)c1
InChIInChI=1S/C16H14F3NO5S/c17-16(18,19)8-3-9-26(23,24)25-15-7-2-5-13(11-15)12-4-1-6-14(10-12)20(21)22/h1-2,4-7,10-11H,3,8-9H2
InChIKeyNXXRGCCVMWUQEO-UHFFFAOYSA-N
XLogP4.31
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 20816526
CID 162317820
CID 162317820
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate
CID 75384667
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate
CID 53297684
[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 59897959
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 142751693

Frequently Asked Questions

What is the IUPAC name of [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 20816476) is [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is O=[N+]([O-])c1cccc(-c2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)c1.
What is the InChIKey of [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is NXXRGCCVMWUQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c17-16(18,19)8-3-9-26(23,24)25-15-7-2-5-13(11-15)12-4-1-6-14(10-12)20(21)22/h1-2,4-7,10-11H,3,8-9H2.
What are the key properties of [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 389.35 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 20816476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).