4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid

C13H18FNO8S2 — CID 10318731

IUPAC4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO8S2/c1-24(18,19)22-7-5-15(6-8-23-25(2,20)21)10-3-4-11(13(16)17)12(14)9-10/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeySOFNCOJAPOPJQL-UHFFFAOYSA-N
MW399.42 g/mol
LogP0.28
Rot. Bonds10

About 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid

4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid (PubChem CID 10318731) has the molecular formula C13H18FNO8S2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid
PubChem CID10318731
Molecular FormulaC13H18FNO8S2
Molecular Weight399.42 g/mol
Exact Mass399.05
IUPAC Name4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO8S2/c1-24(18,19)22-7-5-15(6-8-23-25(2,20)21)10-3-4-11(13(16)17)12(14)9-10/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeySOFNCOJAPOPJQL-UHFFFAOYSA-N
XLogP0.28
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid (CID 10318731) is 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid is CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid?
The InChIKey is SOFNCOJAPOPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO8S2/c1-24(18,19)22-7-5-15(6-8-23-25(2,20)21)10-3-4-11(13(16)17)12(14)9-10/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid?
4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid has a molecular weight of 399.42 g/mol, XLogP of 0.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 10318731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).