methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride

C5H16ClNO4S — CID 6367038

IUPACmethyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride
SMILESCOS(=O)(=O)CCN(C)C.Cl.O
InChIInChI=1S/C5H13NO3S.ClH.H2O/c1-6(2)4-5-10(7,8)9-3;;/h4-5H2,1-3H3;1H;1H2
InChIKeyDTUBHIAYULMUKG-UHFFFAOYSA-N
MW221.71 g/mol
LogP-0.88
Rot. Bonds4

About methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride

methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride (PubChem CID 6367038) has the molecular formula C5H16ClNO4S and a molecular weight of 221.71 g/mol. Its IUPAC name is methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride
PubChem CID6367038
Molecular FormulaC5H16ClNO4S
Molecular Weight221.71 g/mol
Exact Mass221.05
IUPAC Namemethyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride
SMILESCOS(=O)(=O)CCN(C)C.Cl.O
InChIInChI=1S/C5H13NO3S.ClH.H2O/c1-6(2)4-5-10(7,8)9-3;;/h4-5H2,1-3H3;1H;1H2
InChIKeyDTUBHIAYULMUKG-UHFFFAOYSA-N
XLogP-0.88
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethanesulfonyl chloride;hydrochloride
CID 14219658
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
methyl 3-methoxypropane-1-sulfonate
CID 59109575
methyl 2-methylsulfonyloxyethanesulfonate
CID 170321655
methyl but-3-yne-1-sulfonate
CID 174694777
methyl 2-[difluoro(methyl)silyl]ethanesulfonate
CID 174136199
3-(dimethylamino)propyl dimethyl phosphite
CID 129036212
methanesulfonic acid;2-methoxy-N,N-dimethylethanamine
CID 174574685
methyl 3-methoxysulfonylpropanoate
CID 11019488
methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate
CID 58175073
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride?
The IUPAC name of methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride (CID 6367038) is methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride.
What is the SMILES notation for methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride?
The canonical SMILES for methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride is COS(=O)(=O)CCN(C)C.Cl.O.
What is the InChIKey of methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride?
The InChIKey is DTUBHIAYULMUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S.ClH.H2O/c1-6(2)4-5-10(7,8)9-3;;/h4-5H2,1-3H3;1H;1H2.
What are the key properties of methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride?
methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride has a molecular weight of 221.71 g/mol, XLogP of -0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)ethanesulfonate;hydrate;hydrochloride is sourced from PubChem (CID 6367038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).