2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid

C13H14FNO5S — CID 104517456

IUPAC2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H14FNO5S/c14-8-4-3-5-9(11(8)13(17)18)15-12(16)10-6-1-2-7-21(10,19)20/h3-5,10H,1-2,6-7H2,(H,15,16)(H,17,18)
InChIKeyZXMICBXXMYPOKS-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.43
Rot. Bonds3

About 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid

2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid (PubChem CID 104517456) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
PubChem CID104517456
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H14FNO5S/c14-8-4-3-5-9(11(8)13(17)18)15-12(16)10-6-1-2-7-21(10,19)20/h3-5,10H,1-2,6-7H2,(H,15,16)(H,17,18)
InChIKeyZXMICBXXMYPOKS-UHFFFAOYSA-N
XLogP1.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-6-fluorobenzoic acid
CID 107175171
N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104517283
2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462407
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
CID 64767259
(2S)-1,1-dioxo-N-quinolin-8-ylthiane-2-carboxamide
CID 97352020
2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
CID 79522831
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519521
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
CID 79511939
2-(cyclopentylsulfonylamino)-6-fluorobenzoic acid
CID 113230561
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid (CID 104517456) is 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid?
The InChIKey is ZXMICBXXMYPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c14-8-4-3-5-9(11(8)13(17)18)15-12(16)10-6-1-2-7-21(10,19)20/h3-5,10H,1-2,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid?
2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid has a molecular weight of 315.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 104517456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).