(2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H13ClF3O3S- — CID 58934673

IUPAC(2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-7(2)6-23-12-5-11-8(4-10(12)16)3-9(14(20)21)13(22-11)15(17,18)19/h3-5,7,13H,6H2,1-2H3,(H,20,21)/p-1/t13-/m1/s1
InChIKeyYBUPKAFNJNXZCU-CYBMUJFWSA-M
MW365.78 g/mol
LogP3.54
Rot. Bonds4

About (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934673) has the molecular formula C15H13ClF3O3S- and a molecular weight of 365.78 g/mol. Its IUPAC name is (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934673
Molecular FormulaC15H13ClF3O3S-
Molecular Weight365.78 g/mol
Exact Mass365.02
IUPAC Name(2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-7(2)6-23-12-5-11-8(4-10(12)16)3-9(14(20)21)13(22-11)15(17,18)19/h3-5,7,13H,6H2,1-2H3,(H,20,21)/p-1/t13-/m1/s1
InChIKeyYBUPKAFNJNXZCU-CYBMUJFWSA-M
XLogP3.54
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-8-(4-(ethylthio)phenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11464135
(S)-6-chloro-7-(isobutylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53317589
(R)-6-chloro-7-(isobutylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53319288
6-Chloro-5-(phenylthio)-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 53321885
6-chloro-7-(isobutylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53324575
7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11176052
6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11221451
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
6-Chloro-7-[(4-chlorophenyl)thio]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 15458907
6-Chloro-7-[(4-methoxyphenyl)thio]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 15458908
(2S)-6-chloro-8-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 18337470
6-Chloro-7-[(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 21883547

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934673) is (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2.
What is the InChIKey of (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is YBUPKAFNJNXZCU-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H14ClF3O3S/c1-7(2)6-23-12-5-11-8(4-10(12)16)3-9(14(20)21)13(22-11)15(17,18)19/h3-5,7,13H,6H2,1-2H3,(H,20,21)/p-1/t13-/m1/s1.
What are the key properties of (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).