[5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate

C12H9Cl2F3O5S — CID 138520549

IUPAC[5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21
InChIInChI=1S/C12H9Cl2F3O5S/c1-6(18)22-11(12(15,16)17)4-5-21-10-8(23(14,19)20)3-2-7(13)9(10)11/h2-3H,4-5H2,1H3
InChIKeyTZJHAEIGAUHLNY-UHFFFAOYSA-N
MW393.17 g/mol
LogP3.37
Rot. Bonds2

About [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate

[5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (PubChem CID 138520549) has the molecular formula C12H9Cl2F3O5S and a molecular weight of 393.17 g/mol. Its IUPAC name is [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
PubChem CID138520549
Molecular FormulaC12H9Cl2F3O5S
Molecular Weight393.17 g/mol
Exact Mass391.95
IUPAC Name[5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21
InChIInChI=1S/C12H9Cl2F3O5S/c1-6(18)22-11(12(15,16)17)4-5-21-10-8(23(14,19)20)3-2-7(13)9(10)11/h2-3H,4-5H2,1H3
InChIKeyTZJHAEIGAUHLNY-UHFFFAOYSA-N
XLogP3.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 132203079
(5-Chloro-8-chlorosulfonyl-4-methyl-2,3-dihydrochromen-4-yl) 2,2,2-trifluoroacetate
CID 132203483
(8-Chlorosulfonyl-5-fluoro-4-methyl-2,3-dihydrochromen-4-yl) acetate
CID 132203611
[8-Chlorosulfonyl-4-methyl-5-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 132203613
[8-Chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 146567422
5-chloro-4-(trifluoromethyl)-3,4-dihydro-2H-chromene-8-sulfonyl chloride
CID 174946790
[2-Chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 175246752
5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol
CID 145411205
2-(6-Chloro-3-chlorosulfonyl-2-methoxyphenyl)propan-2-yl acetate
CID 132203435
1-(6-Chloro-3-chlorosulfonyl-2-methoxyphenyl)ethyl acetate
CID 132203595
(5-Chloro-8-chlorosulfonyl-4-methyl-2,3-dihydrochromen-4-yl) acetate
CID 132203614
[5-Chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
CID 142750550

Frequently Asked Questions

What is the IUPAC name of [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (CID 138520549) is [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is CC(=O)OC1(C(F)(F)F)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21.
What is the InChIKey of [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is TZJHAEIGAUHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3O5S/c1-6(18)22-11(12(15,16)17)4-5-21-10-8(23(14,19)20)3-2-7(13)9(10)11/h2-3H,4-5H2,1H3.
What are the key properties of [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
[5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 393.17 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 138520549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).