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

C12H12Cl2O5S — CID 151557203

IUPAC2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
SMILES[2H]C([2H])([2H])C1(CC(=O)O)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21
InChIInChI=1S/C12H12Cl2O5S/c1-12(6-9(15)16)4-5-19-11-8(20(14,17)18)3-2-7(13)10(11)12/h2-3H,4-6H2,1H3,(H,15,16)/i1D3
InChIKeyQBSRXFWWJUWLSX-FIBGUPNXSA-N
MW342.21 g/mol
LogP2.78
Rot. Bonds4

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

2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid (PubChem CID 151557203) has the molecular formula C12H12Cl2O5S and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
PubChem CID151557203
Molecular FormulaC12H12Cl2O5S
Molecular Weight342.21 g/mol
Exact Mass341.00
IUPAC Name2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
SMILES[2H]C([2H])([2H])C1(CC(=O)O)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21
InChIInChI=1S/C12H12Cl2O5S/c1-12(6-9(15)16)4-5-19-11-8(20(14,17)18)3-2-7(13)10(11)12/h2-3H,4-6H2,1H3,(H,15,16)/i1D3
InChIKeyQBSRXFWWJUWLSX-FIBGUPNXSA-N
XLogP2.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Chloro-8-chlorosulfonyl-4-methyl-2,3-dihydrochromen-4-yl) 2,2,2-trifluoroacetate
CID 132203483
[5-Chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520549
(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
2-[8-Benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid
CID 150840985
Propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate
CID 174946779
Ethyl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate
CID 175246826
7-chloro-6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 165870886

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid (CID 151557203) is 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid is [2H]C([2H])([2H])C1(CC(=O)O)CCOc2c(S(=O)(=O)Cl)ccc(Cl)c21.
What is the InChIKey of 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
The InChIKey is QBSRXFWWJUWLSX-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H12Cl2O5S/c1-12(6-9(15)16)4-5-19-11-8(20(14,17)18)3-2-7(13)10(11)12/h2-3H,4-6H2,1H3,(H,15,16)/i1D3.
What are the key properties of 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid?
2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid has a molecular weight of 342.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-8-chlorosulfonyl-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl]acetic acid is sourced from PubChem (CID 151557203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).