2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

C16H11FN2O3S — CID 145025810

IUPAC2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1SF
InChIInChI=1S/C16H11FN2O3S/c17-23-14-6-5-9(7-12(14)16(21)22)8-13-10-3-1-2-4-11(10)15(20)19-18-13/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyVJIYHQCQIIVRQW-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.19
Rot. Bonds4

About 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (PubChem CID 145025810) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
PubChem CID145025810
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1SF
InChIInChI=1S/C16H11FN2O3S/c17-23-14-6-5-9(7-12(14)16(21)22)8-13-10-3-1-2-4-11(10)15(20)19-18-13/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyVJIYHQCQIIVRQW-UHFFFAOYSA-N
XLogP3.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (CID 145025810) is 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1SF.
What is the InChIKey of 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The InChIKey is VJIYHQCQIIVRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-23-14-6-5-9(7-12(14)16(21)22)8-13-10-3-1-2-4-11(10)15(20)19-18-13/h1-7H,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorosulfanyl-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 145025810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).