(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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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).