3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid

C9H7ClF2O5S — CID 81268857

IUPAC3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
SMILESO=C(O)CCOc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C9H7ClF2O5S/c10-18(15,16)5-3-6(11)9(7(12)4-5)17-2-1-8(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyPAKCAUNRPIMCGI-UHFFFAOYSA-N
MW300.67 g/mol
LogP1.75
Rot. Bonds5

About 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid

3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid (PubChem CID 81268857) has the molecular formula C9H7ClF2O5S and a molecular weight of 300.67 g/mol. Its IUPAC name is 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
PubChem CID81268857
Molecular FormulaC9H7ClF2O5S
Molecular Weight300.67 g/mol
Exact Mass299.97
IUPAC Name3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
SMILESO=C(O)CCOc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C9H7ClF2O5S/c10-18(15,16)5-3-6(11)9(7(12)4-5)17-2-1-8(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyPAKCAUNRPIMCGI-UHFFFAOYSA-N
XLogP1.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921179
3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
CID 166000122
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
CID 101288486
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
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
3,5-difluoro-4-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82912390
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
CID 161085130
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
CID 82927491
3-(2,6-difluoro-4-sulfamoylphenoxy)-N-ethylpropanamide
CID 82919006

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid?
The IUPAC name of 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid (CID 81268857) is 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid.
What is the SMILES notation for 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid?
The canonical SMILES for 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid is O=C(O)CCOc1c(F)cc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid?
The InChIKey is PAKCAUNRPIMCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O5S/c10-18(15,16)5-3-6(11)9(7(12)4-5)17-2-1-8(13)14/h3-4H,1-2H2,(H,13,14).
What are the key properties of 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid?
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid has a molecular weight of 300.67 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid is sourced from PubChem (CID 81268857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).