3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid

C33H29NO6S2 — CID 68955414

IUPAC3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C(=O)O)cc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C33H29NO6S2/c1-33(2,42(4,39)40)26-18-24-9-6-16-34-31(24)30(20-26)23-8-5-7-22(17-23)28-15-12-25(32(35)36)19-29(28)21-10-13-27(14-11-21)41(3,37)38/h5-20H,1-4H3,(H,35,36)
InChIKeyYZXPMPGTSMMKIT-UHFFFAOYSA-N
MW599.73 g/mol
LogP6.62
Rot. Bonds7

About 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid

3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid (PubChem CID 68955414) has the molecular formula C33H29NO6S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid
PubChem CID68955414
Molecular FormulaC33H29NO6S2
Molecular Weight599.73 g/mol
Exact Mass599.14
IUPAC Name3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C(=O)O)cc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C33H29NO6S2/c1-33(2,42(4,39)40)26-18-24-9-6-16-34-31(24)30(20-26)23-8-5-7-22(17-23)28-15-12-25(32(35)36)19-29(28)21-10-13-27(14-11-21)41(3,37)38/h5-20H,1-4H3,(H,35,36)
InChIKeyYZXPMPGTSMMKIT-UHFFFAOYSA-N
XLogP6.62
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid (CID 68955414) is 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid is CC(C)(c1cc(-c2cccc(-c3ccc(C(=O)O)cc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid?
The InChIKey is YZXPMPGTSMMKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6S2/c1-33(2,42(4,39)40)26-18-24-9-6-16-34-31(24)30(20-26)23-8-5-7-22(17-23)28-15-12-25(32(35)36)19-29(28)21-10-13-27(14-11-21)41(3,37)38/h5-20H,1-4H3,(H,35,36).
What are the key properties of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid?
3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid has a molecular weight of 599.73 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid is sourced from PubChem (CID 68955414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).