azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate

C17H27NO5S — CID 87601349

IUPACazane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CC2CO2)CC2CO2)cc1.N
InChIInChI=1S/C17H24O5S.H3N/c1-13-4-6-17(7-5-13)23(18,19)22-8-2-3-14(9-15-11-20-15)10-16-12-21-16;/h4-7,14-16H,2-3,8-12H2,1H3;1H3
InChIKeyGIJSYQSXXZFJGS-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.84
Rot. Bonds10

About azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate

azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate (PubChem CID 87601349) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameazane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
PubChem CID87601349
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nameazane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CC2CO2)CC2CO2)cc1.N
InChIInChI=1S/C17H24O5S.H3N/c1-13-4-6-17(7-5-13)23(18,19)22-8-2-3-14(9-15-11-20-15)10-16-12-21-16;/h4-7,14-16H,2-3,8-12H2,1H3;1H3
InChIKeyGIJSYQSXXZFJGS-UHFFFAOYSA-N
XLogP2.84
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.84
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate (CID 87601349) is azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(CC2CO2)CC2CO2)cc1.N.
What is the InChIKey of azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
The InChIKey is GIJSYQSXXZFJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S.H3N/c1-13-4-6-17(7-5-13)23(18,19)22-8-2-3-14(9-15-11-20-15)10-16-12-21-16;/h4-7,14-16H,2-3,8-12H2,1H3;1H3.
What are the key properties of azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate has a molecular weight of 357.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87601349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).