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

C32H35ClFNO6S3 — CID 52947777

IUPACchloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.CCl
InChIInChI=1S/C31H32FNO6S3.CH3Cl/c1-30(2,41(4,36)37)25-18-23-9-6-16-33-29(23)28(19-25)22-8-5-7-21(17-22)20-31(32,42(38,39)27-14-15-27)24-10-12-26(13-11-24)40(3,34)35;1-2/h5-13,16-19,27H,14-15,20H2,1-4H3;1H3
InChIKeyMWPODWHIOPVFEZ-UHFFFAOYSA-N
MW680.29 g/mol
LogP6.38
Rot. Bonds9

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

chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 52947777) has the molecular formula C32H35ClFNO6S3 and a molecular weight of 680.29 g/mol. Its IUPAC name is chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Namechloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID52947777
Molecular FormulaC32H35ClFNO6S3
Molecular Weight680.29 g/mol
Exact Mass679.13
IUPAC Namechloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.CCl
InChIInChI=1S/C31H32FNO6S3.CH3Cl/c1-30(2,41(4,36)37)25-18-23-9-6-16-33-29(23)28(19-25)22-8-5-7-21(17-22)20-31(32,42(38,39)27-14-15-27)24-10-12-26(13-11-24)40(3,34)35;1-2/h5-13,16-19,27H,14-15,20H2,1-4H3;1H3
InChIKeyMWPODWHIOPVFEZ-UHFFFAOYSA-N
XLogP6.38
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.29
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 52947777) is chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-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(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.CCl.
What is the InChIKey of chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is MWPODWHIOPVFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO6S3.CH3Cl/c1-30(2,41(4,36)37)25-18-23-9-6-16-33-29(23)28(19-25)22-8-5-7-21(17-22)20-31(32,42(38,39)27-14-15-27)24-10-12-26(13-11-24)40(3,34)35;1-2/h5-13,16-19,27H,14-15,20H2,1-4H3;1H3.
What are the key properties of chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 680.29 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 52947777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).