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

C12H9Cl2F3O5S — CID 175246752

IUPAC[2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CC(Cl)Oc2c1cccc2S(=O)(=O)Cl
InChIInChI=1S/C12H9Cl2F3O5S/c1-6(18)22-11(12(15,16)17)5-9(13)21-10-7(11)3-2-4-8(10)23(14,19)20/h2-4,9H,5H2,1H3
InChIKeyQKXVTOQTKSAVGZ-UHFFFAOYSA-N
MW393.17 g/mol
LogP3.28
Rot. Bonds2

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

[2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (PubChem CID 175246752) has the molecular formula C12H9Cl2F3O5S and a molecular weight of 393.17 g/mol. Its IUPAC name is [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
PubChem CID175246752
Molecular FormulaC12H9Cl2F3O5S
Molecular Weight393.17 g/mol
Exact Mass391.95
IUPAC Name[2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CC(Cl)Oc2c1cccc2S(=O)(=O)Cl
InChIInChI=1S/C12H9Cl2F3O5S/c1-6(18)22-11(12(15,16)17)5-9(13)21-10-7(11)3-2-4-8(10)23(14,19)20/h2-4,9H,5H2,1H3
InChIKeyQKXVTOQTKSAVGZ-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(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
[8-Chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 146567422
2-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 150080588
2-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride
CID 174946769
[2-Chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 175246780
2-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid
CID 174946770
(2-Acetyloxy-3-chlorosulfonylphenyl)methyl acetate
CID 91006172
(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 [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (CID 175246752) is [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is CC(=O)OC1(C(F)(F)F)CC(Cl)Oc2c1cccc2S(=O)(=O)Cl.
What is the InChIKey of [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is QKXVTOQTKSAVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3O5S/c1-6(18)22-11(12(15,16)17)5-9(13)21-10-7(11)3-2-4-8(10)23(14,19)20/h2-4,9H,5H2,1H3.
What are the key properties of [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
[2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 393.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 175246752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).