ethanesulfonic acid;2-(propan-2-ylamino)ethanol

C7H19NO4S — CID 20512923

IUPACethanesulfonic acid;2-(propan-2-ylamino)ethanol
SMILESCC(C)NCCO.CCS(=O)(=O)O
InChIInChI=1S/C5H13NO.C2H6O3S/c1-5(2)6-3-4-7;1-2-6(3,4)5/h5-7H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyISASOEUIEAWFQC-UHFFFAOYSA-N
MW213.30 g/mol
LogP-0.13
Rot. Bonds4

About ethanesulfonic acid;2-(propan-2-ylamino)ethanol

ethanesulfonic acid;2-(propan-2-ylamino)ethanol (PubChem CID 20512923) has the molecular formula C7H19NO4S and a molecular weight of 213.30 g/mol. Its IUPAC name is ethanesulfonic acid;2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Nameethanesulfonic acid;2-(propan-2-ylamino)ethanol
PubChem CID20512923
Molecular FormulaC7H19NO4S
Molecular Weight213.30 g/mol
Exact Mass213.10
IUPAC Nameethanesulfonic acid;2-(propan-2-ylamino)ethanol
SMILESCC(C)NCCO.CCS(=O)(=O)O
InChIInChI=1S/C5H13NO.C2H6O3S/c1-5(2)6-3-4-7;1-2-6(3,4)5/h5-7H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyISASOEUIEAWFQC-UHFFFAOYSA-N
XLogP-0.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(propan-2-ylamino)butan-1-ol
CID 12950986
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
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3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
ethanesulfonic acid;propane-1,3-diol
CID 87127973
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066
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cobalt;ethanesulfonic acid
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ethanesulfonic acid;hexahydrofluoride
CID 174503180
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CID 87105443
N-butyl-N-(2-hydroxyethyl)-2-(propan-2-ylamino)ethanesulfonamide
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N-(2-methylsulfonylethyl)propan-2-amine
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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-(propan-2-ylamino)ethanol?
The IUPAC name of ethanesulfonic acid;2-(propan-2-ylamino)ethanol (CID 20512923) is ethanesulfonic acid;2-(propan-2-ylamino)ethanol.
What is the SMILES notation for ethanesulfonic acid;2-(propan-2-ylamino)ethanol?
The canonical SMILES for ethanesulfonic acid;2-(propan-2-ylamino)ethanol is CC(C)NCCO.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;2-(propan-2-ylamino)ethanol?
The InChIKey is ISASOEUIEAWFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO.C2H6O3S/c1-5(2)6-3-4-7;1-2-6(3,4)5/h5-7H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-(propan-2-ylamino)ethanol?
ethanesulfonic acid;2-(propan-2-ylamino)ethanol has a molecular weight of 213.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 20512923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).