6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C11H7F3O3S — CID 138479110

IUPAC6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(S)ccc2OC1C(F)(F)F
InChIInChI=1S/C11H7F3O3S/c12-11(13,14)9-7(10(15)16)4-5-3-6(18)1-2-8(5)17-9/h1-4,9,18H,(H,15,16)
InChIKeyZAEWCXFCIRUQSP-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.77
Rot. Bonds1

About 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 138479110) has the molecular formula C11H7F3O3S and a molecular weight of 276.24 g/mol. Its IUPAC name is 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID138479110
Molecular FormulaC11H7F3O3S
Molecular Weight276.24 g/mol
Exact Mass276.01
IUPAC Name6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(S)ccc2OC1C(F)(F)F
InChIInChI=1S/C11H7F3O3S/c12-11(13,14)9-7(10(15)16)4-5-3-6(18)1-2-8(5)17-9/h1-4,9,18H,(H,15,16)
InChIKeyZAEWCXFCIRUQSP-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
(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
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
(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
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
6-[(2E)-2-ethenylpenta-2,4-dienyl]sulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142174469
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 22649685
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 70338716

Frequently Asked Questions

What is the IUPAC name of 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 138479110) is 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(S)ccc2OC1C(F)(F)F.
What is the InChIKey of 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ZAEWCXFCIRUQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3S/c12-11(13,14)9-7(10(15)16)4-5-3-6(18)1-2-8(5)17-9/h1-4,9,18H,(H,15,16).
What are the key properties of 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 138479110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).