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

C12H10ClF3O5S — CID 175246780

IUPAC[2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CC(S(=O)(=O)Cl)Oc2ccccc21
InChIInChI=1S/C12H10ClF3O5S/c1-7(17)21-11(12(14,15)16)6-10(22(13,18)19)20-9-5-3-2-4-8(9)11/h2-5,10H,6H2,1H3
InChIKeyKLFQSIIMCDNNOC-UHFFFAOYSA-N
MW358.72 g/mol
LogP2.68
Rot. Bonds2

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

[2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (PubChem CID 175246780) has the molecular formula C12H10ClF3O5S and a molecular weight of 358.72 g/mol. Its IUPAC name is [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
PubChem CID175246780
Molecular FormulaC12H10ClF3O5S
Molecular Weight358.72 g/mol
Exact Mass357.99
IUPAC Name[2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)CC(S(=O)(=O)Cl)Oc2ccccc21
InChIInChI=1S/C12H10ClF3O5S/c1-7(17)21-11(12(14,15)16)6-10(22(13,18)19)20-9-5-3-2-4-8(9)11/h2-5,10H,6H2,1H3
InChIKeyKLFQSIIMCDNNOC-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Trifluoromethylsulfonyl 2-(2-phenylphenoxy)acetate
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2H-chromen-4-yl trifluoromethanesulfonate
CID 10901982
(2,3-dimethyl-2H-chromen-4-yl) trifluoromethanesulfonate
CID 18337476
6-Methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one
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Spiro[chromene-2,4'-oxane]-4-yl trifluoromethanesulfonate
CID 44254149
2,2-dimethyl-2H-chromen-4-yl trifluoromethanesulfonate
CID 49788052
1,1,1-trifluoro-N-[(2-propyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
CID 56982576
N-[(2-ethyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1,1,1-trifluoromethanesulfonamide
CID 57136038
1,1,1-trifluoro-N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)sulfanyl]methanesulfonamide
CID 57276462
2-[12-(4-Butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 59248573

Frequently Asked Questions

What is the IUPAC name of [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate (CID 175246780) is [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is CC(=O)OC1(C(F)(F)F)CC(S(=O)(=O)Cl)Oc2ccccc21.
What is the InChIKey of [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is KLFQSIIMCDNNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O5S/c1-7(17)21-11(12(14,15)16)6-10(22(13,18)19)20-9-5-3-2-4-8(9)11/h2-5,10H,6H2,1H3.
What are the key properties of [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate?
[2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 358.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 175246780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).