2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate

C16H25NO6S — CID 135207467

IUPAC2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCOC(=O)NCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO6S/c1-3-4-10-22-16(18)17-9-11-21-12-13-23-24(19,20)15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,17,18)
InChIKeyUHMUQTOVYUMTGD-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.24
Rot. Bonds11

About 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 135207467) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID135207467
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCOC(=O)NCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO6S/c1-3-4-10-22-16(18)17-9-11-21-12-13-23-24(19,20)15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,17,18)
InChIKeyUHMUQTOVYUMTGD-UHFFFAOYSA-N
XLogP2.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate (CID 135207467) is 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate is CCCCOC(=O)NCCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is UHMUQTOVYUMTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-3-4-10-22-16(18)17-9-11-21-12-13-23-24(19,20)15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 359.44 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135207467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).