2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid

C11H9F2NO4S — CID 130405707

IUPAC2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid
SMILESCS(=O)(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H9F2NO4S/c1-19(17,18)14-4-2-3-7-5-8(12)10(11(15)16)9(13)6-7/h5-6,14H,4H2,1H3,(H,15,16)
InChIKeyLMJKRRDWIHAICH-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.56
Rot. Bonds3

About 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid

2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid (PubChem CID 130405707) has the molecular formula C11H9F2NO4S and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid
PubChem CID130405707
Molecular FormulaC11H9F2NO4S
Molecular Weight289.26 g/mol
Exact Mass289.02
IUPAC Name2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid
SMILESCS(=O)(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H9F2NO4S/c1-19(17,18)14-4-2-3-7-5-8(12)10(11(15)16)9(13)6-7/h5-6,14H,4H2,1H3,(H,15,16)
InChIKeyLMJKRRDWIHAICH-UHFFFAOYSA-N
XLogP0.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid (CID 130405707) is 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid is CS(=O)(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid?
The InChIKey is LMJKRRDWIHAICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4S/c1-19(17,18)14-4-2-3-7-5-8(12)10(11(15)16)9(13)6-7/h5-6,14H,4H2,1H3,(H,15,16).
What are the key properties of 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid?
2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid has a molecular weight of 289.26 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid is sourced from PubChem (CID 130405707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).