[4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C31H46FNO5S — CID 10793042

IUPAC[4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)c(C(C)C)c(F)c(C(C)C)c1C(C)C
InChIInChI=1S/C31H46FNO5S/c1-16(2)22-14-13-15-23(17(3)4)29(22)38-39(35,36)33-31(34)37-30-26(20(9)10)24(18(5)6)28(32)25(19(7)8)27(30)21(11)12/h13-21H,1-12H3,(H,33,34)
InChIKeyCNDRFGHRVYFHHC-UHFFFAOYSA-N
MW563.78 g/mol
LogP8.98
Rot. Bonds10

About [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

[4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10793042) has the molecular formula C31H46FNO5S and a molecular weight of 563.78 g/mol. Its IUPAC name is [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name[4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10793042
Molecular FormulaC31H46FNO5S
Molecular Weight563.78 g/mol
Exact Mass563.31
IUPAC Name[4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)c(C(C)C)c(F)c(C(C)C)c1C(C)C
InChIInChI=1S/C31H46FNO5S/c1-16(2)22-14-13-15-23(17(3)4)29(22)38-39(35,36)33-31(34)37-30-26(20(9)10)24(18(5)6)28(32)25(19(7)8)27(30)21(11)12/h13-21H,1-12H3,(H,33,34)
InChIKeyCNDRFGHRVYFHHC-UHFFFAOYSA-N
XLogP8.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10793042) is [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)c(C(C)C)c(F)c(C(C)C)c1C(C)C.
What is the InChIKey of [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is CNDRFGHRVYFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FNO5S/c1-16(2)22-14-13-15-23(17(3)4)29(22)38-39(35,36)33-31(34)37-30-26(20(9)10)24(18(5)6)28(32)25(19(7)8)27(30)21(11)12/h13-21H,1-12H3,(H,33,34).
What are the key properties of [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
[4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 563.78 g/mol, XLogP of 8.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2,3,5,6-tetra(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10793042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).