2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate

C13H11FNO4S- — CID 6949735

IUPAC2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)/p-1
InChIKeyHHJDKKJPDLKEDN-UHFFFAOYSA-M
MW296.30 g/mol
LogP0.35
Rot. Bonds4

About 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate

2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate (PubChem CID 6949735) has the molecular formula C13H11FNO4S- and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate
PubChem CID6949735
Molecular FormulaC13H11FNO4S-
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)/p-1
InChIKeyHHJDKKJPDLKEDN-UHFFFAOYSA-M
XLogP0.35
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate?
The IUPAC name of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate (CID 6949735) is 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate is CN(CC(=O)[O-])S(=O)(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate?
The InChIKey is HHJDKKJPDLKEDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate?
2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate has a molecular weight of 296.30 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 6949735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).