methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate

C18H15ClF4O8S2 — CID 161085130

IUPACmethyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1c(F)cc(S(=O)(=O)Cl)cc1F.COC(=O)COc1c(F)cc(S)cc1F
InChIInChI=1S/C9H7ClF2O5S.C9H8F2O3S/c1-16-8(13)4-17-9-6(11)2-5(3-7(9)12)18(10,14)15;1-13-8(12)4-14-9-6(10)2-5(15)3-7(9)11/h2-3H,4H2,1H3;2-3,15H,4H2,1H3
InChIKeyUGKFUZDNFKAROM-UHFFFAOYSA-N
MW534.89 g/mol
LogP3.25
Rot. Bonds7

About methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate

methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate (PubChem CID 161085130) has the molecular formula C18H15ClF4O8S2 and a molecular weight of 534.89 g/mol. Its IUPAC name is methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
PubChem CID161085130
Molecular FormulaC18H15ClF4O8S2
Molecular Weight534.89 g/mol
Exact Mass533.98
IUPAC Namemethyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1c(F)cc(S(=O)(=O)Cl)cc1F.COC(=O)COc1c(F)cc(S)cc1F
InChIInChI=1S/C9H7ClF2O5S.C9H8F2O3S/c1-16-8(13)4-17-9-6(11)2-5(3-7(9)12)18(10,14)15;1-13-8(12)4-14-9-6(10)2-5(15)3-7(9)11/h2-3H,4H2,1H3;2-3,15H,4H2,1H3
InChIKeyUGKFUZDNFKAROM-UHFFFAOYSA-N
XLogP3.25
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.89
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
4-(3-chloro-2-methylprop-2-enoxy)-3,5-difluorobenzenesulfonyl chloride
CID 106437252
3,5-difluoro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82921830
methyl 2-(2,6-difluoro-4-formylphenoxy)acetate
CID 79891826
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921179
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
CID 166000122
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
CID 82927491
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
3,5-difluoro-4-propan-2-yloxybenzenesulfonyl chloride
CID 115704040
methyl 2-(2,6-difluoro-3-methylphenoxy)acetate
CID 146259650

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate?
The IUPAC name of methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate (CID 161085130) is methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate.
What is the SMILES notation for methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate?
The canonical SMILES for methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate is COC(=O)COc1c(F)cc(S(=O)(=O)Cl)cc1F.COC(=O)COc1c(F)cc(S)cc1F.
What is the InChIKey of methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate?
The InChIKey is UGKFUZDNFKAROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O5S.C9H8F2O3S/c1-16-8(13)4-17-9-6(11)2-5(3-7(9)12)18(10,14)15;1-13-8(12)4-14-9-6(10)2-5(15)3-7(9)11/h2-3H,4H2,1H3;2-3,15H,4H2,1H3.
What are the key properties of methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate?
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate has a molecular weight of 534.89 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate is sourced from PubChem (CID 161085130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).