2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid

C12H14FNO4S — CID 79522831

IUPAC2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14FNO4S/c13-9-2-1-3-10(11(9)12(15)16)14-8-4-6-19(17,18)7-5-8/h1-3,8,14H,4-7H2,(H,15,16)
InChIKeyDUSCNXDLGSUMCV-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.51
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid

2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid (PubChem CID 79522831) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
PubChem CID79522831
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14FNO4S/c13-9-2-1-3-10(11(9)12(15)16)14-8-4-6-19(17,18)7-5-8/h1-3,8,14H,4-7H2,(H,15,16)
InChIKeyDUSCNXDLGSUMCV-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

Benzoic acid, 2-(ethylamino)-5-sulfo-
CID 67063
2-(Cyclohexylamino)benzoic acid
CID 19826721
2-[(2-Carboxyethyl)amino]benzoic acid
CID 266800
Methyl 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)benzenecarboxylate
CID 3525680
Anthranilic acid, N-(p-(trifluoromethylsulfonyl)phenyl)-
CID 199792
2-[Benzyl(methylsulfonyl)amino]benzoic acid
CID 786773
Anthranilic acid, N-(o-((difluoromethyl)sulfonyl)phenyl)-
CID 3040104
Anthranilic acid, N-(m-((difluoromethyl)sulfonyl)phenyl)-
CID 3040105
Anthranilic acid, N-(p-((difluoromethyl)sulfonyl)phenyl)-
CID 3040106
5-Amino-2-(thiomorpholin-4-yl)benzoic acid
CID 12784668
5-Fluoro-2-piperazinobenzoic acid
CID 56972845
5-Fluoro-2-(methylamino)benzoic acid
CID 57822251

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid (CID 79522831) is 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid?
The InChIKey is DUSCNXDLGSUMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c13-9-2-1-3-10(11(9)12(15)16)14-8-4-6-19(17,18)7-5-8/h1-3,8,14H,4-7H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid?
2-[(1,1-dioxothian-4-yl)amino]-6-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 2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 79522831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).