2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate

C16H25NO5S — CID 11988315

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C16H25NO5S/c1-11-9-12(2)14(13(3)10-11)23(19,20)21-8-7-17-15(18)22-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyPBZZGDPOFJLGAA-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.84
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 11988315) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate
PubChem CID11988315
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCCNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C16H25NO5S/c1-11-9-12(2)14(13(3)10-11)23(19,20)21-8-7-17-15(18)22-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyPBZZGDPOFJLGAA-UHFFFAOYSA-N
XLogP2.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate (CID 11988315) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OCCNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is PBZZGDPOFJLGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-11-9-12(2)14(13(3)10-11)23(19,20)21-8-7-17-15(18)22-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 11988315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).