methanesulfonic acid;quinoline-2-carboxylic acid;hydrate

C11H13NO6S — CID 172686492

IUPACmethanesulfonic acid;quinoline-2-carboxylic acid;hydrate
SMILESCS(=O)(=O)O.O.O=C(O)c1ccc2ccccc2n1
InChIInChI=1S/C10H7NO2.CH4O3S.H2O/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;1-5(2,3)4;/h1-6H,(H,12,13);1H3,(H,2,3,4);1H2
InChIKeyBCIPMNQSXGNWCZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.61
Rot. Bonds1

About methanesulfonic acid;quinoline-2-carboxylic acid;hydrate

methanesulfonic acid;quinoline-2-carboxylic acid;hydrate (PubChem CID 172686492) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is methanesulfonic acid;quinoline-2-carboxylic acid;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;quinoline-2-carboxylic acid;hydrate
PubChem CID172686492
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Namemethanesulfonic acid;quinoline-2-carboxylic acid;hydrate
SMILESCS(=O)(=O)O.O.O=C(O)c1ccc2ccccc2n1
InChIInChI=1S/C10H7NO2.CH4O3S.H2O/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;1-5(2,3)4;/h1-6H,(H,12,13);1H3,(H,2,3,4);1H2
InChIKeyBCIPMNQSXGNWCZ-UHFFFAOYSA-N
XLogP0.61
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 68537473
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CID 87730482
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CID 174828478
manganese;bis(quinoline-2-carboxylic acid);benzoate
CID 139073952
3-methylsulfonyl-1-quinolin-2-ylpropan-1-one
CID 63222455
acetic acid;1H-indole;quinoline-2-carboxylic acid
CID 175370124
N-[3-(methanesulfonamido)phenyl]quinoline-2-carboxamide
CID 39204506
8-(quinoline-2-carbonylamino)quinoline-2-carboxylic acid
CID 118902335
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527
quinolin-2-ylsulfamic acid
CID 141346931
chromium(3+);tris(quinoline-2-carboxylate)
CID 86616048
iridium(3+);tris(quinoline-2-carboxylate)
CID 161052613

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;quinoline-2-carboxylic acid;hydrate?
The IUPAC name of methanesulfonic acid;quinoline-2-carboxylic acid;hydrate (CID 172686492) is methanesulfonic acid;quinoline-2-carboxylic acid;hydrate.
What is the SMILES notation for methanesulfonic acid;quinoline-2-carboxylic acid;hydrate?
The canonical SMILES for methanesulfonic acid;quinoline-2-carboxylic acid;hydrate is CS(=O)(=O)O.O.O=C(O)c1ccc2ccccc2n1.
What is the InChIKey of methanesulfonic acid;quinoline-2-carboxylic acid;hydrate?
The InChIKey is BCIPMNQSXGNWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.CH4O3S.H2O/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;1-5(2,3)4;/h1-6H,(H,12,13);1H3,(H,2,3,4);1H2.
What are the key properties of methanesulfonic acid;quinoline-2-carboxylic acid;hydrate?
methanesulfonic acid;quinoline-2-carboxylic acid;hydrate has a molecular weight of 287.29 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;quinoline-2-carboxylic acid;hydrate is sourced from PubChem (CID 172686492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).