1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene

C16H13ClF3NO3S — CID 142088624

IUPAC1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene
SMILESO=[N+]([O-])c1c(Cl)cccc1-c1cccc(OSCCCC(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO3S/c17-14-7-2-6-13(15(14)21(22)23)11-4-1-5-12(10-11)24-25-9-3-8-16(18,19)20/h1-2,4-7,10H,3,8-9H2
InChIKeyPOOKEDZOLJSPBV-UHFFFAOYSA-N
MW391.80 g/mol
LogP6.28
Rot. Bonds7

About 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene

1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene (PubChem CID 142088624) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene
PubChem CID142088624
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC Name1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene
SMILESO=[N+]([O-])c1c(Cl)cccc1-c1cccc(OSCCCC(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO3S/c17-14-7-2-6-13(15(14)21(22)23)11-4-1-5-12(10-11)24-25-9-3-8-16(18,19)20/h1-2,4-7,10H,3,8-9H2
InChIKeyPOOKEDZOLJSPBV-UHFFFAOYSA-N
XLogP6.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.80
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene?
The IUPAC name of 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene (CID 142088624) is 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene.
What is the SMILES notation for 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene?
The canonical SMILES for 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene is O=[N+]([O-])c1c(Cl)cccc1-c1cccc(OSCCCC(F)(F)F)c1.
What is the InChIKey of 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene?
The InChIKey is POOKEDZOLJSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c17-14-7-2-6-13(15(14)21(22)23)11-4-1-5-12(10-11)24-25-9-3-8-16(18,19)20/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene?
1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene has a molecular weight of 391.80 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-3-[3-(4,4,4-trifluorobutylsulfanyloxy)phenyl]benzene is sourced from PubChem (CID 142088624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).