6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene

C16H18ClF3O3S — CID 141098221

IUPAC6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2cc(Cl)c(S(=O)(=O)CC(C)C)cc2O1
InChIInChI=1S/C16H18ClF3O3S/c1-4-15(16(18,19)20)6-5-11-7-12(17)14(8-13(11)23-15)24(21,22)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNLCADYNOZQYABC-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.89
Rot. Bonds4

About 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene

6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene (PubChem CID 141098221) has the molecular formula C16H18ClF3O3S and a molecular weight of 382.83 g/mol. Its IUPAC name is 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene.

Molecular Properties

Compound Name6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene
PubChem CID141098221
Molecular FormulaC16H18ClF3O3S
Molecular Weight382.83 g/mol
Exact Mass382.06
IUPAC Name6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2cc(Cl)c(S(=O)(=O)CC(C)C)cc2O1
InChIInChI=1S/C16H18ClF3O3S/c1-4-15(16(18,19)20)6-5-11-7-12(17)14(8-13(11)23-15)24(21,22)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNLCADYNOZQYABC-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene?
The IUPAC name of 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene (CID 141098221) is 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene.
What is the SMILES notation for 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene?
The canonical SMILES for 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene is CCC1(C(F)(F)F)C=Cc2cc(Cl)c(S(=O)(=O)CC(C)C)cc2O1.
What is the InChIKey of 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene?
The InChIKey is NLCADYNOZQYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3O3S/c1-4-15(16(18,19)20)6-5-11-7-12(17)14(8-13(11)23-15)24(21,22)9-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene?
6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene has a molecular weight of 382.83 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene is sourced from PubChem (CID 141098221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).