5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid

C12H14FNO4S — CID 63922414

IUPAC5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NC2CCCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H14FNO4S/c13-11-4-3-8(6-10(11)12(15)16)14-9-2-1-5-19(17,18)7-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyDFBSTQZLJPOVFT-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.51
Rot. Bonds3

About 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid

5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid (PubChem CID 63922414) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
PubChem CID63922414
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NC2CCCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H14FNO4S/c13-11-4-3-8(6-10(11)12(15)16)14-9-2-1-5-19(17,18)7-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyDFBSTQZLJPOVFT-UHFFFAOYSA-N
XLogP1.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355
5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
CID 65084402
1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
CID 104528875
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
CID 65074426
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid (CID 63922414) is 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid is O=C(O)c1cc(NC2CCCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid?
The InChIKey is DFBSTQZLJPOVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c13-11-4-3-8(6-10(11)12(15)16)14-9-2-1-5-19(17,18)7-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid?
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 63922414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).