propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate

C11H25NO3S — CID 140941119

IUPACpropan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate
SMILESCCN(CCS(=O)(=O)OC(C)C)C(C)(C)C
InChIInChI=1S/C11H25NO3S/c1-7-12(11(4,5)6)8-9-16(13,14)15-10(2)3/h10H,7-9H2,1-6H3
InChIKeyBSBJFMIWRWIIOA-UHFFFAOYSA-N
MW251.39 g/mol
LogP1.86
Rot. Bonds6

About propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate

propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate (PubChem CID 140941119) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate
PubChem CID140941119
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Namepropan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate
SMILESCCN(CCS(=O)(=O)OC(C)C)C(C)(C)C
InChIInChI=1S/C11H25NO3S/c1-7-12(11(4,5)6)8-9-16(13,14)15-10(2)3/h10H,7-9H2,1-6H3
InChIKeyBSBJFMIWRWIIOA-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 51.86
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

dipropan-2-yl butane-1,4-disulfonate
CID 168868085
2-N-ethyl-2-N-(2-ethylsulfonylethyl)-2-methylpropane-1,2-diamine
CID 62010164
3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
CID 89439372
(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate
CID 89439101
propan-2-yl 2-triphenylstannylethanesulfonate
CID 5237307
2-[tert-butyl(2-ethylsulfonylethyl)amino]acetamide
CID 71849598
2-N-ethyl-2-methyl-2-N-(2-propylsulfonylethyl)propane-1,2-diamine
CID 106722748
3-[tert-butyl(ethyl)amino]propan-1-ol
CID 138079476
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
N,N-diethyl-2-methylpropan-2-amine;dimethylsilane
CID 173297747
bis(2-methylpentan-3-yl) ethane-1,2-disulfonate
CID 89483317

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate?
The IUPAC name of propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate (CID 140941119) is propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate.
What is the SMILES notation for propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate?
The canonical SMILES for propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate is CCN(CCS(=O)(=O)OC(C)C)C(C)(C)C.
What is the InChIKey of propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate?
The InChIKey is BSBJFMIWRWIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO3S/c1-7-12(11(4,5)6)8-9-16(13,14)15-10(2)3/h10H,7-9H2,1-6H3.
What are the key properties of propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate?
propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate has a molecular weight of 251.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate is sourced from PubChem (CID 140941119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).