(3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate

C17H23NO6S2 — CID 608259

IUPAC(3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C(N3CCSCC3)C2O)cc1
InChIInChI=1S/C17H23NO6S2/c1-11-2-4-12(5-3-11)26(20,21)24-16-15(19)14(13-10-22-17(16)23-13)18-6-8-25-9-7-18/h2-5,13-17,19H,6-10H2,1H3
InChIKeyLKLSYTGQKXHJSJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP0.60
Rot. Bonds4

About (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate

(3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate (PubChem CID 608259) has the molecular formula C17H23NO6S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
PubChem CID608259
Molecular FormulaC17H23NO6S2
Molecular Weight401.51 g/mol
Exact Mass401.10
IUPAC Name(3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C(N3CCSCC3)C2O)cc1
InChIInChI=1S/C17H23NO6S2/c1-11-2-4-12(5-3-11)26(20,21)24-16-15(19)14(13-10-22-17(16)23-13)18-6-8-25-9-7-18/h2-5,13-17,19H,6-10H2,1H3
InChIKeyLKLSYTGQKXHJSJ-UHFFFAOYSA-N
XLogP0.60
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate (CID 608259) is (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3OCC(O3)C(N3CCSCC3)C2O)cc1.
What is the InChIKey of (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate?
The InChIKey is LKLSYTGQKXHJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S2/c1-11-2-4-12(5-3-11)26(20,21)24-16-15(19)14(13-10-22-17(16)23-13)18-6-8-25-9-7-18/h2-5,13-17,19H,6-10H2,1H3.
What are the key properties of (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate?
(3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate has a molecular weight of 401.51 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-thiomorpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 608259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).