3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid

C10H10ClFO5S — CID 166000122

IUPAC3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(S(=O)(=O)Cl)cc1CCC(=O)O
InChIInChI=1S/C10H10ClFO5S/c1-17-10-6(2-3-9(13)14)4-7(5-8(10)12)18(11,15)16/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyGCQAUCPZOJATJL-UHFFFAOYSA-N
MW296.70 g/mol
LogP1.78
Rot. Bonds5

About 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid

3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid (PubChem CID 166000122) has the molecular formula C10H10ClFO5S and a molecular weight of 296.70 g/mol. Its IUPAC name is 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
PubChem CID166000122
Molecular FormulaC10H10ClFO5S
Molecular Weight296.70 g/mol
Exact Mass295.99
IUPAC Name3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(S(=O)(=O)Cl)cc1CCC(=O)O
InChIInChI=1S/C10H10ClFO5S/c1-17-10-6(2-3-9(13)14)4-7(5-8(10)12)18(11,15)16/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyGCQAUCPZOJATJL-UHFFFAOYSA-N
XLogP1.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.70
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117362075
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921179
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
CID 161085130
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid (CID 166000122) is 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid is COc1c(F)cc(S(=O)(=O)Cl)cc1CCC(=O)O.
What is the InChIKey of 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid?
The InChIKey is GCQAUCPZOJATJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO5S/c1-17-10-6(2-3-9(13)14)4-7(5-8(10)12)18(11,15)16/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid?
3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid has a molecular weight of 296.70 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 166000122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).