2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid

C11H7F3O4S — CID 141098191

IUPAC2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1(OS)C(F)(F)F
InChIInChI=1S/C11H7F3O4S/c12-11(13,14)10(18-19)7(9(15)16)5-6-3-1-2-4-8(6)17-10/h1-5,19H,(H,15,16)
InChIKeyFHNKVQRGPCTUNR-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.67
Rot. Bonds2

About 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid

2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 141098191) has the molecular formula C11H7F3O4S and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID141098191
Molecular FormulaC11H7F3O4S
Molecular Weight292.23 g/mol
Exact Mass292.00
IUPAC Name2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1(OS)C(F)(F)F
InChIInChI=1S/C11H7F3O4S/c12-11(13,14)10(18-19)7(9(15)16)5-6-3-1-2-4-8(6)17-10/h1-5,19H,(H,15,16)
InChIKeyFHNKVQRGPCTUNR-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945
2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486877
2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044
2-(2-chlorophenoxy)-2,7-bis(trifluoromethyl)chromene-3-carboxylic acid
CID 150310934
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774329
2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141097825
2-[(2-oxo-1-pyridinyl)methyl]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151952299

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 141098191) is 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid is O=C(O)C1=Cc2ccccc2OC1(OS)C(F)(F)F.
What is the InChIKey of 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is FHNKVQRGPCTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4S/c12-11(13,14)10(18-19)7(9(15)16)5-6-3-1-2-4-8(6)17-10/h1-5,19H,(H,15,16).
What are the key properties of 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 292.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 141098191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).