6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H15F3O5S — CID 142174469

IUPAC6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC=C/C=C(\C=C)CS(=O)(=O)c1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C18H15F3O5S/c1-3-5-11(4-2)10-27(24,25)13-6-7-15-12(8-13)9-14(17(22)23)16(26-15)18(19,20)21/h3-9,16H,1-2,10H2,(H,22,23)/b11-5+
InChIKeyLZOVEZMDZGODRX-VZUCSPMQSA-N
MW400.37 g/mol
LogP3.55
Rot. Bonds6

About 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142174469) has the molecular formula C18H15F3O5S and a molecular weight of 400.37 g/mol. Its IUPAC name is 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID142174469
Molecular FormulaC18H15F3O5S
Molecular Weight400.37 g/mol
Exact Mass400.06
IUPAC Name6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC=C/C=C(\C=C)CS(=O)(=O)c1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C18H15F3O5S/c1-3-5-11(4-2)10-27(24,25)13-6-7-15-12(8-13)9-14(17(22)23)16(26-15)18(19,20)21/h3-9,16H,1-2,10H2,(H,22,23)/b11-5+
InChIKeyLZOVEZMDZGODRX-VZUCSPMQSA-N
XLogP3.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 70338716
6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 22649685
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 142174469) is 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is C=C/C=C(\C=C)CS(=O)(=O)c1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is LZOVEZMDZGODRX-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H15F3O5S/c1-3-5-11(4-2)10-27(24,25)13-6-7-15-12(8-13)9-14(17(22)23)16(26-15)18(19,20)21/h3-9,16H,1-2,10H2,(H,22,23)/b11-5+.
What are the key properties of 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 400.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142174469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).