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

C12H10ClF3O5S — CID 146567422

IUPAC[8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CCOc2c1cccc2S(=O)(=O)Cl
InChIInChI=1S/C12H10ClF3O5S/c1-7(17)21-11(12(14,15)16)5-6-20-10-8(11)3-2-4-9(10)22(13,18)19/h2-4H,5-6H2,1H3
InChIKeyPDZKBOQVRJHCFV-UHFFFAOYSA-N
MW358.72 g/mol
LogP2.72
Rot. Bonds2

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

[8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (PubChem CID 146567422) has the molecular formula C12H10ClF3O5S and a molecular weight of 358.72 g/mol. Its IUPAC name is [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
PubChem CID146567422
Molecular FormulaC12H10ClF3O5S
Molecular Weight358.72 g/mol
Exact Mass357.99
IUPAC Name[8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CCOc2c1cccc2S(=O)(=O)Cl
InChIInChI=1S/C12H10ClF3O5S/c1-7(17)21-11(12(14,15)16)5-6-20-10-8(11)3-2-4-9(10)22(13,18)19/h2-4H,5-6H2,1H3
InChIKeyPDZKBOQVRJHCFV-UHFFFAOYSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-Dihydro-2H-1-benzopyran-8-sulfonyl chloride
CID 45594303
2,2-Dimethyl-3,4-dihydrochromene-8-sulfonyl chloride
CID 84710266
2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
CID 165664763
(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
[5-Chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520549
2-(trifluoromethyl)-3,4-dihydro-2H-chromene-8-sulfonamide
CID 155434237
Carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
[2-Chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 175246752
[2-Chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 175246780
4,4,7-Trifluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 176205307

Frequently Asked Questions

What is the IUPAC name of [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (CID 146567422) is [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is CC(=O)OC1(C(F)(F)F)CCOc2c1cccc2S(=O)(=O)Cl.
What is the InChIKey of [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is PDZKBOQVRJHCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O5S/c1-7(17)21-11(12(14,15)16)5-6-20-10-8(11)3-2-4-9(10)22(13,18)19/h2-4H,5-6H2,1H3.
What are the key properties of [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
[8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 358.72 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 146567422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).