4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid

C24H15ClF3NO4S — CID 66586286

IUPAC4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
SMILESCS(=O)(=O)c1c(Cl)ccc(C(=O)O)c1-c1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C24H15ClF3NO4S/c1-34(32,33)22-19(25)9-8-17(23(30)31)20(22)14-5-2-4-13(12-14)15-10-11-29-21-16(15)6-3-7-18(21)24(26,27)28/h2-12H,1H3,(H,30,31)
InChIKeyUZROPCZSXMSNOD-UHFFFAOYSA-N
MW505.90 g/mol
LogP6.34
Rot. Bonds4

About 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid

4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid (PubChem CID 66586286) has the molecular formula C24H15ClF3NO4S and a molecular weight of 505.90 g/mol. Its IUPAC name is 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
PubChem CID66586286
Molecular FormulaC24H15ClF3NO4S
Molecular Weight505.90 g/mol
Exact Mass505.04
IUPAC Name4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
SMILESCS(=O)(=O)c1c(Cl)ccc(C(=O)O)c1-c1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C24H15ClF3NO4S/c1-34(32,33)22-19(25)9-8-17(23(30)31)20(22)14-5-2-4-13(12-14)15-10-11-29-21-16(15)6-3-7-18(21)24(26,27)28/h2-12H,1H3,(H,30,31)
InChIKeyUZROPCZSXMSNOD-UHFFFAOYSA-N
XLogP6.34
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.90
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
The IUPAC name of 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid (CID 66586286) is 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid is CS(=O)(=O)c1c(Cl)ccc(C(=O)O)c1-c1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
The InChIKey is UZROPCZSXMSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3NO4S/c1-34(32,33)22-19(25)9-8-17(23(30)31)20(22)14-5-2-4-13(12-14)15-10-11-29-21-16(15)6-3-7-18(21)24(26,27)28/h2-12H,1H3,(H,30,31).
What are the key properties of 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid?
4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid has a molecular weight of 505.90 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 66586286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).