2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate

C14H21NO6S — CID 165437721

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCONC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO6S/c1-11-5-7-12(8-6-11)22(17,18)20-10-9-19-15-13(16)21-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyPRHSMTVRBSBBLW-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.16
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate

2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate (PubChem CID 165437721) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
PubChem CID165437721
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCONC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO6S/c1-11-5-7-12(8-6-11)22(17,18)20-10-9-19-15-13(16)21-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyPRHSMTVRBSBBLW-UHFFFAOYSA-N
XLogP2.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 160640562
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate (CID 165437721) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCONC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate?
The InChIKey is PRHSMTVRBSBBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-11-5-7-12(8-6-11)22(17,18)20-10-9-19-15-13(16)21-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate has a molecular weight of 331.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 165437721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).