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

C12H12Cl2O5S — CID 142750550

IUPAC[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
SMILES[2H]C([2H])([2H])C1(OC(C)=O)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21
InChIInChI=1S/C12H12Cl2O5S/c1-7(15)19-12(2)5-6-18-11-9(20(14,16)17)4-3-8(13)10(11)12/h3-4H,5-6H2,1-2H3/i2D3
InChIKeyDWGHAOLUEZJMLC-BMSJAHLVSA-N
MW342.21 g/mol
LogP2.83
Rot. Bonds3

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

[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate (PubChem CID 142750550) has the molecular formula C12H12Cl2O5S and a molecular weight of 342.21 g/mol. Its IUPAC name is [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
PubChem CID142750550
Molecular FormulaC12H12Cl2O5S
Molecular Weight342.21 g/mol
Exact Mass341.00
IUPAC Name[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
SMILES[2H]C([2H])([2H])C1(OC(C)=O)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21
InChIInChI=1S/C12H12Cl2O5S/c1-7(15)19-12(2)5-6-18-11-9(20(14,16)17)4-3-8(13)10(11)12/h3-4H,5-6H2,1-2H3/i2D3
InChIKeyDWGHAOLUEZJMLC-BMSJAHLVSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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
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
4-Chloro-2-methoxy-3-methylbenzenesulfonyl chloride
CID 18782243
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
[8-Benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520497

Frequently Asked Questions

What is the IUPAC name of [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate (CID 142750550) is [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate is [2H]C([2H])([2H])C1(OC(C)=O)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21.
What is the InChIKey of [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is DWGHAOLUEZJMLC-BMSJAHLVSA-N. The full InChI is InChI=1S/C12H12Cl2O5S/c1-7(15)19-12(2)5-6-18-11-9(20(14,16)17)4-3-8(13)10(11)12/h3-4H,5-6H2,1-2H3/i2D3.
What are the key properties of [5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate?
[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 342.21 g/mol, XLogP of 2.83, 3 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-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 142750550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).