hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid

C9H21NO7S2 — CID 140563285

IUPAChydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid
SMILESC[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])O
InChIInChI=1S/C9H19NO3S.H2O4S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;1-5(2,3)4/h9H,2-8H2,1H3,(H,11,12,13);(H2,1,2,3,4)
InChIKeyYTPSAWDDCNRZSB-UHFFFAOYSA-N
MW319.40 g/mol
LogP-1.42
Rot. Bonds5

About hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid

hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid (PubChem CID 140563285) has the molecular formula C9H21NO7S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Namehydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid
PubChem CID140563285
Molecular FormulaC9H21NO7S2
Molecular Weight319.40 g/mol
Exact Mass319.08
IUPAC Namehydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid
SMILESC[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])O
InChIInChI=1S/C9H19NO3S.H2O4S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;1-5(2,3)4/h9H,2-8H2,1H3,(H,11,12,13);(H2,1,2,3,4)
InChIKeyYTPSAWDDCNRZSB-UHFFFAOYSA-N
XLogP-1.42
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
CID 87060020
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
CID 87059945
methanesulfonate;1-methyl-3-propylpiperidin-1-ium
CID 171570862
4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
CID 58053016
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
CID 146383483
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid
CID 175295459
octane-1,8-disulfonic acid
CID 18172926
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid?
The IUPAC name of hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid (CID 140563285) is hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid?
The canonical SMILES for hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid is C[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid?
The InChIKey is YTPSAWDDCNRZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.H2O4S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;1-5(2,3)4/h9H,2-8H2,1H3,(H,11,12,13);(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid?
hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid has a molecular weight of 319.40 g/mol, XLogP of -1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 140563285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).