2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride

C7H16ClNO5S — CID 165179141

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)O.Cl
InChIInChI=1S/C7H15NO5S.ClH/c1-7(2,3)13-6(9)8-4-5-14(10,11)12;/h4-5H2,1-3H3,(H,8,9)(H,10,11,12);1H
InChIKeyYLRCZPYIPIUBSE-UHFFFAOYSA-N
MW261.73 g/mol
LogP0.82
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride (PubChem CID 165179141) has the molecular formula C7H16ClNO5S and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
PubChem CID165179141
Molecular FormulaC7H16ClNO5S
Molecular Weight261.73 g/mol
Exact Mass261.04
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)O.Cl
InChIInChI=1S/C7H15NO5S.ClH/c1-7(2,3)13-6(9)8-4-5-14(10,11)12;/h4-5H2,1-3H3,(H,8,9)(H,10,11,12);1H
InChIKeyYLRCZPYIPIUBSE-UHFFFAOYSA-N
XLogP0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 165117112
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tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
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tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[4-(2-trimethylsilylethylsulfonylamino)butyl]carbamate
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tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
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2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride (CID 165179141) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride is CC(C)(C)OC(=O)NCCS(=O)(=O)O.Cl.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride?
The InChIKey is YLRCZPYIPIUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S.ClH/c1-7(2,3)13-6(9)8-4-5-14(10,11)12;/h4-5H2,1-3H3,(H,8,9)(H,10,11,12);1H.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride has a molecular weight of 261.73 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride is sourced from PubChem (CID 165179141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).