4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid

C12H15ClFNO5S — CID 10449878

IUPAC4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid
SMILESCS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO5S/c1-21(18,19)20-7-6-15(5-4-13)11-3-2-9(12(16)17)8-10(11)14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeySREGGMGSVWWZIU-UHFFFAOYSA-N
MW339.77 g/mol
LogP1.55
Rot. Bonds8

About 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid

4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid (PubChem CID 10449878) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid
PubChem CID10449878
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid
SMILESCS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO5S/c1-21(18,19)20-7-6-15(5-4-13)11-3-2-9(12(16)17)8-10(11)14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeySREGGMGSVWWZIU-UHFFFAOYSA-N
XLogP1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid (CID 10449878) is 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid is CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid?
The InChIKey is SREGGMGSVWWZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-21(18,19)20-7-6-15(5-4-13)11-3-2-9(12(16)17)8-10(11)14/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid?
4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid has a molecular weight of 339.77 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 10449878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).