1-pyrrolidin-1-ylethanesulfonic acid

C6H13NO3S — CID 91982931

IUPAC1-pyrrolidin-1-ylethanesulfonic acid
SMILESCC(N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-6(11(8,9)10)7-4-2-3-5-7/h6H,2-5H2,1H3,(H,8,9,10)
InChIKeyZCFWWKIBDVEEBO-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.32
Rot. Bonds2

About 1-pyrrolidin-1-ylethanesulfonic acid

1-pyrrolidin-1-ylethanesulfonic acid (PubChem CID 91982931) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylethanesulfonic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-ylethanesulfonic acid
PubChem CID91982931
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name1-pyrrolidin-1-ylethanesulfonic acid
SMILESCC(N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-6(11(8,9)10)7-4-2-3-5-7/h6H,2-5H2,1H3,(H,8,9,10)
InChIKeyZCFWWKIBDVEEBO-UHFFFAOYSA-N
XLogP0.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-one;1-propan-2-ylpyrrolidine
CID 160872903
2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
CID 87180901
formic acid;1-propan-2-ylpyrrolidine
CID 162750581
dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
CID 71306811
(1S)-1-piperidin-1-ylethanol
CID 86312531
3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid
CID 118052248
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
(2S)-2-pyrrolidin-1-ylpropanamide
CID 39248173
2-pyrrolidin-1-ylpropanoyl fluoride
CID 139759345
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
ethane;1-propan-2-ylpyrrolidine
CID 167557798
(2S,3R)-3-pyrrolidin-1-ylbutan-2-ol
CID 59057792

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylethanesulfonic acid?
The IUPAC name of 1-pyrrolidin-1-ylethanesulfonic acid (CID 91982931) is 1-pyrrolidin-1-ylethanesulfonic acid.
What is the SMILES notation for 1-pyrrolidin-1-ylethanesulfonic acid?
The canonical SMILES for 1-pyrrolidin-1-ylethanesulfonic acid is CC(N1CCCC1)S(=O)(=O)O.
What is the InChIKey of 1-pyrrolidin-1-ylethanesulfonic acid?
The InChIKey is ZCFWWKIBDVEEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-6(11(8,9)10)7-4-2-3-5-7/h6H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 1-pyrrolidin-1-ylethanesulfonic acid?
1-pyrrolidin-1-ylethanesulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylethanesulfonic acid is sourced from PubChem (CID 91982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).