(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid

C19H14F3NO6S — CID 134265867

IUPAC(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C19H14F3NO6S/c20-19(21,22)16-14(17(24)25)10-13-8-4-5-9-15(13)23(16)30(27,28)18(26)29-11-12-6-2-1-3-7-12/h1-10,16H,11H2,(H,24,25)/t16-/m0/s1
InChIKeyCGCVZAFOVWWZIA-INIZCTEOSA-N
MW441.38 g/mol
LogP3.57
Rot. Bonds4

About (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid

(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid (PubChem CID 134265867) has the molecular formula C19H14F3NO6S and a molecular weight of 441.38 g/mol. Its IUPAC name is (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid
PubChem CID134265867
Molecular FormulaC19H14F3NO6S
Molecular Weight441.38 g/mol
Exact Mass441.05
IUPAC Name(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C19H14F3NO6S/c20-19(21,22)16-14(17(24)25)10-13-8-4-5-9-15(13)23(16)30(27,28)18(26)29-11-12-6-2-1-3-7-12/h1-10,16H,11H2,(H,24,25)/t16-/m0/s1
InChIKeyCGCVZAFOVWWZIA-INIZCTEOSA-N
XLogP3.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate
CID 134265864
2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 134265868
benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate
CID 175955383
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
CID 174906307
CID 174906307
benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134265889
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
CID 134450695
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid?
The IUPAC name of (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid (CID 134265867) is (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid?
The canonical SMILES for (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid is O=C(O)C1=Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid?
The InChIKey is CGCVZAFOVWWZIA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14F3NO6S/c20-19(21,22)16-14(17(24)25)10-13-8-4-5-9-15(13)23(16)30(27,28)18(26)29-11-12-6-2-1-3-7-12/h1-10,16H,11H2,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid?
(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid has a molecular weight of 441.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 134265867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).