4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid

C14H17NO6S2 — CID 140878218

IUPAC4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid
SMILESO=C1CS(=O)c2ccc(S(=O)(=O)O)cc2N1CC1CCOCC1
InChIInChI=1S/C14H17NO6S2/c16-14-9-22(17)13-2-1-11(23(18,19)20)7-12(13)15(14)8-10-3-5-21-6-4-10/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)
InChIKeyMTYKKXBTFRSJLE-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.81
Rot. Bonds3

About 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid

4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid (PubChem CID 140878218) has the molecular formula C14H17NO6S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid
PubChem CID140878218
Molecular FormulaC14H17NO6S2
Molecular Weight359.43 g/mol
Exact Mass359.05
IUPAC Name4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid
SMILESO=C1CS(=O)c2ccc(S(=O)(=O)O)cc2N1CC1CCOCC1
InChIInChI=1S/C14H17NO6S2/c16-14-9-22(17)13-2-1-11(23(18,19)20)7-12(13)15(14)8-10-3-5-21-6-4-10/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)
InChIKeyMTYKKXBTFRSJLE-UHFFFAOYSA-N
XLogP0.81
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid?
The IUPAC name of 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid (CID 140878218) is 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid.
What is the SMILES notation for 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid?
The canonical SMILES for 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid is O=C1CS(=O)c2ccc(S(=O)(=O)O)cc2N1CC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid?
The InChIKey is MTYKKXBTFRSJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S2/c16-14-9-22(17)13-2-1-11(23(18,19)20)7-12(13)15(14)8-10-3-5-21-6-4-10/h1-2,7,10H,3-6,8-9H2,(H,18,19,20).
What are the key properties of 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid?
4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid has a molecular weight of 359.43 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)-1,3-dioxo-1λ4,4-benzothiazine-6-sulfonic acid is sourced from PubChem (CID 140878218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).