ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid

C10H15FO7S — CID 87347628

IUPACethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(O)c1cccc(F)c1.OCCO
InChIInChI=1S/C7H5FO2.C2H6O2.CH4O3S/c8-6-3-1-2-5(4-6)7(9)10;3-1-2-4;1-5(2,3)4/h1-4H,(H,9,10);3-4H,1-2H2;1H3,(H,2,3,4)
InChIKeyXWUAKDFNSXUCOI-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.00
Rot. Bonds2

About ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid

ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid (PubChem CID 87347628) has the molecular formula C10H15FO7S and a molecular weight of 298.29 g/mol. Its IUPAC name is ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid.

Molecular Properties

Compound Nameethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
PubChem CID87347628
Molecular FormulaC10H15FO7S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Nameethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(O)c1cccc(F)c1.OCCO
InChIInChI=1S/C7H5FO2.C2H6O2.CH4O3S/c8-6-3-1-2-5(4-6)7(9)10;3-1-2-4;1-5(2,3)4/h1-4H,(H,9,10);3-4H,1-2H2;1H3,(H,2,3,4)
InChIKeyXWUAKDFNSXUCOI-UHFFFAOYSA-N
XLogP-0.00
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 159629695
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
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3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
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methyl 3-fluorobenzoate
CID 521184
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
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CID 65111998
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
CID 87378552
CID 87378552
1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid
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CID 110823002

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid?
The IUPAC name of ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid (CID 87347628) is ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid.
What is the SMILES notation for ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid?
The canonical SMILES for ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid is CS(=O)(=O)O.O=C(O)c1cccc(F)c1.OCCO.
What is the InChIKey of ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid?
The InChIKey is XWUAKDFNSXUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2.C2H6O2.CH4O3S/c8-6-3-1-2-5(4-6)7(9)10;3-1-2-4;1-5(2,3)4/h1-4H,(H,9,10);3-4H,1-2H2;1H3,(H,2,3,4).
What are the key properties of ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid?
ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid has a molecular weight of 298.29 g/mol, XLogP of -0.00, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid is sourced from PubChem (CID 87347628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).