2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid

C11H17FO7S — CID 122692807

IUPAC2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OCC(F)CS(=O)(=O)O
InChIInChI=1S/C11H17FO7S/c12-7(6-20(16,17)18)5-19-11(15)9-4-2-1-3-8(9)10(13)14/h7-9H,1-6H2,(H,13,14)(H,16,17,18)
InChIKeyMOJLNLUYTSNUSA-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.65
Rot. Bonds6

About 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid

2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 122692807) has the molecular formula C11H17FO7S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID122692807
Molecular FormulaC11H17FO7S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OCC(F)CS(=O)(=O)O
InChIInChI=1S/C11H17FO7S/c12-7(6-20(16,17)18)5-19-11(15)9-4-2-1-3-8(9)10(13)14/h7-9H,1-6H2,(H,13,14)(H,16,17,18)
InChIKeyMOJLNLUYTSNUSA-UHFFFAOYSA-N
XLogP0.65
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 59445698
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
2-(1,1,1,3-tetrafluoropropan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 71012816
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
CID 150374950
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid (CID 122692807) is 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)OCC(F)CS(=O)(=O)O.
What is the InChIKey of 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is MOJLNLUYTSNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO7S/c12-7(6-20(16,17)18)5-19-11(15)9-4-2-1-3-8(9)10(13)14/h7-9H,1-6H2,(H,13,14)(H,16,17,18).
What are the key properties of 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid?
2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122692807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).