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

C15H13ClF3NaO3S — CID 58934751

IUPACsodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2.[Na+]
InChIInChI=1S/C15H14ClF3O3S.Na/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);/q;+1/p-1
InChIKeyBFZJZGKWMRVDDL-UHFFFAOYSA-M
MW388.77 g/mol
LogP0.55
Rot. Bonds4

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

sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934751) has the molecular formula C15H13ClF3NaO3S and a molecular weight of 388.77 g/mol. Its IUPAC name is sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934751
Molecular FormulaC15H13ClF3NaO3S
Molecular Weight388.77 g/mol
Exact Mass388.01
IUPAC Namesodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2.[Na+]
InChIInChI=1S/C15H14ClF3O3S.Na/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);/q;+1/p-1
InChIKeyBFZJZGKWMRVDDL-UHFFFAOYSA-M
XLogP0.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 50.55
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
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
ethyl 6-chloro-7-[(4-chlorophenyl)thio]-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylate
CID 21883557

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934751) is sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2.[Na+].
What is the InChIKey of sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BFZJZGKWMRVDDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClF3O3S.Na/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);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 388.77 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-(2-methylpropylsulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).