ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate

C19H14ClF3O3S — CID 102580177

IUPACethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Oc2ccc(Cl)cc2C1Sc1ccccc1
InChIInChI=1S/C19H14ClF3O3S/c1-2-25-18(24)15-16(27-12-6-4-3-5-7-12)13-10-11(20)8-9-14(13)26-17(15)19(21,22)23/h3-10,16H,2H2,1H3
InChIKeyGCELVUMPHLQPKL-UHFFFAOYSA-N
MW414.83 g/mol
LogP5.95
Rot. Bonds4

About ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate

ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate (PubChem CID 102580177) has the molecular formula C19H14ClF3O3S and a molecular weight of 414.83 g/mol. Its IUPAC name is ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate
PubChem CID102580177
Molecular FormulaC19H14ClF3O3S
Molecular Weight414.83 g/mol
Exact Mass414.03
IUPAC Nameethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Oc2ccc(Cl)cc2C1Sc1ccccc1
InChIInChI=1S/C19H14ClF3O3S/c1-2-25-18(24)15-16(27-12-6-4-3-5-7-12)13-10-11(20)8-9-14(13)26-17(15)19(21,22)23/h3-10,16H,2H2,1H3
InChIKeyGCELVUMPHLQPKL-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.83
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 21883644
6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638900
6-chloro-7-phenylsulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638923
6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639049
(2S,3R)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 23527365
Methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
CID 24875528
Methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate
CID 59002001
Methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate
CID 67376348
ethyl 6-chloro-8-(2-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69661488
(2S,3R)-6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 69767865
(2S,3R)-6-chloro-8-(2-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 69768803
6-chloro-8-(2-methylsulfanylphenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 69770216

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate (CID 102580177) is ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Oc2ccc(Cl)cc2C1Sc1ccccc1.
What is the InChIKey of ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The InChIKey is GCELVUMPHLQPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O3S/c1-2-25-18(24)15-16(27-12-6-4-3-5-7-12)13-10-11(20)8-9-14(13)26-17(15)19(21,22)23/h3-10,16H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate has a molecular weight of 414.83 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-phenylsulfanyl-2-(trifluoromethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 102580177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).