[3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane

C14H9F7N4S — CID 175884565

IUPAC[3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane
SMILESFc1cccc(F)c1Cn1nnc(-c2cccc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C14H9F7N4S/c15-12-5-2-6-13(16)11(12)8-25-23-14(22-24-25)9-3-1-4-10(7-9)26(17,18,19,20)21/h1-7H,8H2
InChIKeyDIDAWWXMWYDTOY-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.32
Rot. Bonds4

About [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane

[3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 175884565) has the molecular formula C14H9F7N4S and a molecular weight of 398.31 g/mol. Its IUPAC name is [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane
PubChem CID175884565
Molecular FormulaC14H9F7N4S
Molecular Weight398.31 g/mol
Exact Mass398.04
IUPAC Name[3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane
SMILESFc1cccc(F)c1Cn1nnc(-c2cccc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C14H9F7N4S/c15-12-5-2-6-13(16)11(12)8-25-23-14(22-24-25)9-3-1-4-10(7-9)26(17,18,19,20)21/h1-7H,8H2
InChIKeyDIDAWWXMWYDTOY-UHFFFAOYSA-N
XLogP5.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane (CID 175884565) is [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane is Fc1cccc(F)c1Cn1nnc(-c2cccc(S(F)(F)(F)(F)F)c2)n1.
What is the InChIKey of [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is DIDAWWXMWYDTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7N4S/c15-12-5-2-6-13(16)11(12)8-25-23-14(22-24-25)9-3-1-4-10(7-9)26(17,18,19,20)21/h1-7H,8H2.
What are the key properties of [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane?
[3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 398.31 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2,6-difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 175884565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).