azane;methyl 4-hydroxybutane-2-sulfonate

C5H15NO4S — CID 174689205

IUPACazane;methyl 4-hydroxybutane-2-sulfonate
SMILESCOS(=O)(=O)C(C)CCO.N
InChIInChI=1S/C5H12O4S.H3N/c1-5(3-4-6)10(7,8)9-2;/h5-6H,3-4H2,1-2H3;1H3
InChIKeyALYOHQLFPNMTTH-UHFFFAOYSA-N
MW185.24 g/mol
LogP-0.10
Rot. Bonds4

About azane;methyl 4-hydroxybutane-2-sulfonate

azane;methyl 4-hydroxybutane-2-sulfonate (PubChem CID 174689205) has the molecular formula C5H15NO4S and a molecular weight of 185.24 g/mol. Its IUPAC name is azane;methyl 4-hydroxybutane-2-sulfonate.

Molecular Properties

Compound Nameazane;methyl 4-hydroxybutane-2-sulfonate
PubChem CID174689205
Molecular FormulaC5H15NO4S
Molecular Weight185.24 g/mol
Exact Mass185.07
IUPAC Nameazane;methyl 4-hydroxybutane-2-sulfonate
SMILESCOS(=O)(=O)C(C)CCO.N
InChIInChI=1S/C5H12O4S.H3N/c1-5(3-4-6)10(7,8)9-2;/h5-6H,3-4H2,1-2H3;1H3
InChIKeyALYOHQLFPNMTTH-UHFFFAOYSA-N
XLogP-0.10
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate
CID 88866576
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
N-tert-butyl-4-hydroxybutane-2-sulfonamide
CID 176805071
azane;1,4-dihydroxypentan-3-yl hydrogen sulfate
CID 174144532
azane;propyl pentane-2-sulfonate
CID 174806625
N-(4-hydroxybutan-2-yl)-2-methoxyethanesulfonamide
CID 78998841
azane;2-hydroxyethyl methyl sulfate
CID 87122976
butane-1,4-diol;methyl methanesulfonate
CID 175275162
methyl 3-amino-4-hydroxybutane-1-sulfonate
CID 174482029
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate
CID 163896631
methyl 2-(4-aminopentylsulfonyl)acetate
CID 64675170

Frequently Asked Questions

What is the IUPAC name of azane;methyl 4-hydroxybutane-2-sulfonate?
The IUPAC name of azane;methyl 4-hydroxybutane-2-sulfonate (CID 174689205) is azane;methyl 4-hydroxybutane-2-sulfonate.
What is the SMILES notation for azane;methyl 4-hydroxybutane-2-sulfonate?
The canonical SMILES for azane;methyl 4-hydroxybutane-2-sulfonate is COS(=O)(=O)C(C)CCO.N.
What is the InChIKey of azane;methyl 4-hydroxybutane-2-sulfonate?
The InChIKey is ALYOHQLFPNMTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S.H3N/c1-5(3-4-6)10(7,8)9-2;/h5-6H,3-4H2,1-2H3;1H3.
What are the key properties of azane;methyl 4-hydroxybutane-2-sulfonate?
azane;methyl 4-hydroxybutane-2-sulfonate has a molecular weight of 185.24 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 4-hydroxybutane-2-sulfonate is sourced from PubChem (CID 174689205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).