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

C30H33FNO7PS2 — CID 10211456

IUPAC8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCOP(=O)(OC)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H33FNO7PS2/c1-29(2,42(6,36)37)25-18-23-11-8-16-32-28(23)27(19-25)22-10-7-9-21(17-22)20-30(31,40(33,38-3)39-4)24-12-14-26(15-13-24)41(5,34)35/h7-19H,20H2,1-6H3
InChIKeyIONUQMBLUOOOBQ-UHFFFAOYSA-N
MW633.70 g/mol
LogP6.44
Rot. Bonds10

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

8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10211456) has the molecular formula C30H33FNO7PS2 and a molecular weight of 633.70 g/mol. Its IUPAC name is 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10211456
Molecular FormulaC30H33FNO7PS2
Molecular Weight633.70 g/mol
Exact Mass633.14
IUPAC Name8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCOP(=O)(OC)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H33FNO7PS2/c1-29(2,42(6,36)37)25-18-23-11-8-16-32-28(23)27(19-25)22-10-7-9-21(17-22)20-30(31,40(33,38-3)39-4)24-12-14-26(15-13-24)41(5,34)35/h7-19H,20H2,1-6H3
InChIKeyIONUQMBLUOOOBQ-UHFFFAOYSA-N
XLogP6.44
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10211456) is 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is COP(=O)(OC)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is IONUQMBLUOOOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FNO7PS2/c1-29(2,42(6,36)37)25-18-23-11-8-16-32-28(23)27(19-25)22-10-7-9-21(17-22)20-30(31,40(33,38-3)39-4)24-12-14-26(15-13-24)41(5,34)35/h7-19H,20H2,1-6H3.
What are the key properties of 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 633.70 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10211456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).