2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid

C28H24ClNO5S — CID 91175692

IUPAC2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid
SMILESCS(=O)(=O)O[C@@H](CCc1ccccc1C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H24ClNO5S/c1-36(33,34)35-27(16-12-20-6-2-3-8-25(20)28(31)32)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27H,12,16H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyPIZOGAFKVQAJSA-MHZLTWQESA-N
MW522.02 g/mol
LogP6.41
Rot. Bonds9

About 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid

2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid (PubChem CID 91175692) has the molecular formula C28H24ClNO5S and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid
PubChem CID91175692
Molecular FormulaC28H24ClNO5S
Molecular Weight522.02 g/mol
Exact Mass521.11
IUPAC Name2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid
SMILESCS(=O)(=O)O[C@@H](CCc1ccccc1C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H24ClNO5S/c1-36(33,34)35-27(16-12-20-6-2-3-8-25(20)28(31)32)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27H,12,16H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyPIZOGAFKVQAJSA-MHZLTWQESA-N
XLogP6.41
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
CID 90763684
2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid
CID 69465927
2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 173073909
[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
CID 173070906
2-trimethylsilylethyl (2R)-2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]phenyl]butanoate
CID 54164197
2-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-oxoacetic acid
CID 54485791
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid
CID 142768237
2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 142768337
7-chloro-2-[2-[3-[(2S)-4-(2-prop-1-en-2-ylphenyl)butan-2-yl]phenyl]ethenyl]quinoline
CID 67017455
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid
CID 142768485
[1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
CID 143243302
2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 142768437

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid?
The IUPAC name of 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid (CID 91175692) is 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid is CS(=O)(=O)O[C@@H](CCc1ccccc1C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid?
The InChIKey is PIZOGAFKVQAJSA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24ClNO5S/c1-36(33,34)35-27(16-12-20-6-2-3-8-25(20)28(31)32)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27H,12,16H2,1H3,(H,31,32)/t27-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid?
2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid has a molecular weight of 522.02 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid is sourced from PubChem (CID 91175692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).