[(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid

C10H19NO7S — CID 178048258

IUPAC[(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid
SMILESCC(C)OC1CC(O)CC(C(=O)NCS(=O)(=O)O)O1
InChIInChI=1S/C10H19NO7S/c1-6(2)17-9-4-7(12)3-8(18-9)10(13)11-5-19(14,15)16/h6-9,12H,3-5H2,1-2H3,(H,11,13)(H,14,15,16)
InChIKeyJRIMSCNXQIVPCK-UHFFFAOYSA-N
MW297.33 g/mol
LogP-0.76
Rot. Bonds5

About [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid

[(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid (PubChem CID 178048258) has the molecular formula C10H19NO7S and a molecular weight of 297.33 g/mol. Its IUPAC name is [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid
PubChem CID178048258
Molecular FormulaC10H19NO7S
Molecular Weight297.33 g/mol
Exact Mass297.09
IUPAC Name[(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid
SMILESCC(C)OC1CC(O)CC(C(=O)NCS(=O)(=O)O)O1
InChIInChI=1S/C10H19NO7S/c1-6(2)17-9-4-7(12)3-8(18-9)10(13)11-5-19(14,15)16/h6-9,12H,3-5H2,1-2H3,(H,11,13)(H,14,15,16)
InChIKeyJRIMSCNXQIVPCK-UHFFFAOYSA-N
XLogP-0.76
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-oxoethyl)-6-propan-2-yloxyoxane-2-carboxamide;methoxymethane
CID 178048365
4-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 123154768
6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid
CID 155091997
methanol;N-methylmethanesulfonamide;2-methyl-6-propan-2-yloxyoxane-3,4-diol
CID 145382668
(2S,4S)-4-hydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
CID 143721594
N-(propan-2-yloxymethyl)oxirane-2-carboxamide
CID 45084561
6-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
CID 178003190
dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
CID 92523864
4,5-dihydroxy-6-methoxy-N-(3-methylbutyl)oxane-2-carboxamide
CID 167018978
4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
CID 164587803
3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid
CID 158886606
6-[[(2R,3S,6S)-6-ethoxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxyoxane-2-carboxylic acid
CID 177228854

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid?
The IUPAC name of [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid (CID 178048258) is [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid.
What is the SMILES notation for [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid?
The canonical SMILES for [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid is CC(C)OC1CC(O)CC(C(=O)NCS(=O)(=O)O)O1.
What is the InChIKey of [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid?
The InChIKey is JRIMSCNXQIVPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S/c1-6(2)17-9-4-7(12)3-8(18-9)10(13)11-5-19(14,15)16/h6-9,12H,3-5H2,1-2H3,(H,11,13)(H,14,15,16).
What are the key properties of [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid?
[(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid has a molecular weight of 297.33 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-6-propan-2-yloxyoxane-2-carbonyl)amino]methanesulfonic acid is sourced from PubChem (CID 178048258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).