[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane

C8H6ClF5N4S — CID 86691879

IUPAC[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-n2nnnc2CCl)cc1
InChIInChI=1S/C8H6ClF5N4S/c9-5-8-15-16-17-18(8)6-1-3-7(4-2-6)19(10,11,12,13)14/h1-4H,5H2
InChIKeyJKLNNNGMVHRLJT-UHFFFAOYSA-N
MW320.67 g/mol
LogP4.06
Rot. Bonds3

About [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane

[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 86691879) has the molecular formula C8H6ClF5N4S and a molecular weight of 320.67 g/mol. Its IUPAC name is [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane
PubChem CID86691879
Molecular FormulaC8H6ClF5N4S
Molecular Weight320.67 g/mol
Exact Mass319.99
IUPAC Name[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-n2nnnc2CCl)cc1
InChIInChI=1S/C8H6ClF5N4S/c9-5-8-15-16-17-18(8)6-1-3-7(4-2-6)19(10,11,12,13)14/h1-4H,5H2
InChIKeyJKLNNNGMVHRLJT-UHFFFAOYSA-N
XLogP4.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 2793409
CID 2793409
CID 43134776
CID 43134776
CID 16460650
CID 16460650
CID 42958595
CID 42958595
CID 45791475
CID 45791475
CID 86691877
CID 86691877
CID 33678718
CID 33678718
CID 42281790
CID 42281790
CID 43134750
CID 43134750
CID 43134752
CID 43134752
CID 43134771
CID 43134771
CID 43134779
CID 43134779

Frequently Asked Questions

What is the IUPAC name of [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane (CID 86691879) is [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(-n2nnnc2CCl)cc1.
What is the InChIKey of [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is JKLNNNGMVHRLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF5N4S/c9-5-8-15-16-17-18(8)6-1-3-7(4-2-6)19(10,11,12,13)14/h1-4H,5H2.
What are the key properties of [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane?
[4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 320.67 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(chloromethyl)tetrazol-1-yl]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 86691879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).