ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H9Cl2F3O5S — CID 86599472

IUPACethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(S(=O)(=O)Cl)c2OC1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3O5S/c1-2-22-12(19)8-4-6-3-7(14)5-9(24(15,20)21)10(6)23-11(8)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyDGHAAAOTZRACFN-UHFFFAOYSA-N
MW405.18 g/mol
LogP3.54
Rot. Bonds3

About ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 86599472) has the molecular formula C13H9Cl2F3O5S and a molecular weight of 405.18 g/mol. Its IUPAC name is ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID86599472
Molecular FormulaC13H9Cl2F3O5S
Molecular Weight405.18 g/mol
Exact Mass403.95
IUPAC Nameethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(S(=O)(=O)Cl)c2OC1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3O5S/c1-2-22-12(19)8-4-6-3-7(14)5-9(24(15,20)21)10(6)23-11(8)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyDGHAAAOTZRACFN-UHFFFAOYSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-chloro-3-(chlorosulfonyl)-2-methoxybenzoate
CID 24226050
ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-2H-chromene-3-carboxylate
CID 53995417
ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate
CID 57439044
6-chloro-8-(methylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934547
ethyl 6-chloro-8-(methylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69517271
6-Chloro-2-ethyl-2-(trifluoromethyl)chromene-8-sulfonyl chloride
CID 141098005
Methyl 5-chloro-3-(fluorosulfonyl)-2-methoxybenzoate
CID 165460507
Ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319550
5-Chloro-3-(chlorosulfonyl)-2-methoxybenzyl acetate
CID 138675847
3-(Acetyloxy)-5-chloro-2,3-dihydro-7-benzofuransulfonyl chloride
CID 138676008
[(3S)-5-chloro-7-chlorosulfonyl-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 176271632
[(3R)-5-chloro-7-chlorosulfonyl-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 176271809

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 86599472) is ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(S(=O)(=O)Cl)c2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is DGHAAAOTZRACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3O5S/c1-2-22-12(19)8-4-6-3-7(14)5-9(24(15,20)21)10(6)23-11(8)13(16,17)18/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 405.18 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-chlorosulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 86599472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).