3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate

C15H23NO5S — CID 13120302

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23NO5S/c1-12-6-8-13(9-7-12)22(18,19)20-11-5-10-16-14(17)21-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,16,17)
InChIKeyKLKKIENVIGQBAG-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.62
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate (PubChem CID 13120302) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate
PubChem CID13120302
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23NO5S/c1-12-6-8-13(9-7-12)22(18,19)20-11-5-10-16-14(17)21-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,16,17)
InChIKeyKLKKIENVIGQBAG-UHFFFAOYSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.62
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 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate (CID 13120302) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate?
The InChIKey is KLKKIENVIGQBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-12-6-8-13(9-7-12)22(18,19)20-11-5-10-16-14(17)21-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,16,17).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate has a molecular weight of 329.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13120302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).