4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate

C14H21NO6S2 — CID 91844924

IUPAC4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC2CCOS(=O)(=O)N2)cc1
InChIInChI=1S/C14H21NO6S2/c1-12-5-7-14(8-6-12)22(16,17)20-10-3-2-4-13-9-11-21-23(18,19)15-13/h5-8,13,15H,2-4,9-11H2,1H3
InChIKeyLUFZFWSGCOJJDM-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.49
Rot. Bonds7

About 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate

4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate (PubChem CID 91844924) has the molecular formula C14H21NO6S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
PubChem CID91844924
Molecular FormulaC14H21NO6S2
Molecular Weight363.46 g/mol
Exact Mass363.08
IUPAC Name4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC2CCOS(=O)(=O)N2)cc1
InChIInChI=1S/C14H21NO6S2/c1-12-5-7-14(8-6-12)22(16,17)20-10-3-2-4-13-9-11-21-23(18,19)15-13/h5-8,13,15H,2-4,9-11H2,1H3
InChIKeyLUFZFWSGCOJJDM-UHFFFAOYSA-N
XLogP1.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate (CID 91844924) is 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC2CCOS(=O)(=O)N2)cc1.
What is the InChIKey of 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate?
The InChIKey is LUFZFWSGCOJJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S2/c1-12-5-7-14(8-6-12)22(16,17)20-10-3-2-4-13-9-11-21-23(18,19)15-13/h5-8,13,15H,2-4,9-11H2,1H3.
What are the key properties of 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate?
4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate has a molecular weight of 363.46 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91844924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).