[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C14H15F9OS — CID 21363259

IUPAC[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCC1CCC(C(F)(F)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C14H15F9OS/c1-8-2-4-9(5-3-8)14(17,18)24-10-6-11(15)13(12(16)7-10)25(19,20,21,22)23/h6-9H,2-5H2,1H3
InChIKeyODYSESRSWCYTPQ-UHFFFAOYSA-N
MW402.32 g/mol
LogP7.42
Rot. Bonds4

About [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 21363259) has the molecular formula C14H15F9OS and a molecular weight of 402.32 g/mol. Its IUPAC name is [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
PubChem CID21363259
Molecular FormulaC14H15F9OS
Molecular Weight402.32 g/mol
Exact Mass402.07
IUPAC Name[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCC1CCC(C(F)(F)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C14H15F9OS/c1-8-2-4-9(5-3-8)14(17,18)24-10-6-11(15)13(12(16)7-10)25(19,20,21,22)23/h6-9H,2-5H2,1H3
InChIKeyODYSESRSWCYTPQ-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 21363259) is [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is CC1CCC(C(F)(F)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is ODYSESRSWCYTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F9OS/c1-8-2-4-9(5-3-8)14(17,18)24-10-6-11(15)13(12(16)7-10)25(19,20,21,22)23/h6-9H,2-5H2,1H3.
What are the key properties of [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 402.32 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 21363259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).