8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C29H30FNO6S3 — CID 10145470

IUPAC8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H30FNO6S3/c1-28(2,39(4,34)35)24-17-22-10-7-15-31-27(22)26(18-24)21-9-6-8-20(16-21)19-29(30,40(5,36)37)23-11-13-25(14-12-23)38(3,32)33/h6-18H,19H2,1-5H3
InChIKeyWQULMASHBWSKLG-UHFFFAOYSA-N
MW603.76 g/mol
LogP4.99
Rot. Bonds8

About 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10145470) has the molecular formula C29H30FNO6S3 and a molecular weight of 603.76 g/mol. Its IUPAC name is 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10145470
Molecular FormulaC29H30FNO6S3
Molecular Weight603.76 g/mol
Exact Mass603.12
IUPAC Name8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H30FNO6S3/c1-28(2,39(4,34)35)24-17-22-10-7-15-31-27(22)26(18-24)21-9-6-8-20(16-21)19-29(30,40(5,36)37)23-11-13-25(14-12-23)38(3,32)33/h6-18H,19H2,1-5H3
InChIKeyWQULMASHBWSKLG-UHFFFAOYSA-N
XLogP4.99
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10145470) is 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is WQULMASHBWSKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S3/c1-28(2,39(4,34)35)24-17-22-10-7-15-31-27(22)26(18-24)21-9-6-8-20(16-21)19-29(30,40(5,36)37)23-11-13-25(14-12-23)38(3,32)33/h6-18H,19H2,1-5H3.
What are the key properties of 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 603.76 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-fluoro-2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10145470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).