4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid

C19H32O6S2 — CID 146231144

IUPAC4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid
SMILESCC(CCOCC1COc2c(C(C)(C)C)sc(C(C)(C)C)c2O1)S(=O)(=O)O
InChIInChI=1S/C19H32O6S2/c1-12(27(20,21)22)8-9-23-10-13-11-24-14-15(25-13)17(19(5,6)7)26-16(14)18(2,3)4/h12-13H,8-11H2,1-7H3,(H,20,21,22)
InChIKeyDJEPUVYFUPEBSM-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.17
Rot. Bonds6

About 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid

4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid (PubChem CID 146231144) has the molecular formula C19H32O6S2 and a molecular weight of 420.59 g/mol. Its IUPAC name is 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid
PubChem CID146231144
Molecular FormulaC19H32O6S2
Molecular Weight420.59 g/mol
Exact Mass420.16
IUPAC Name4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid
SMILESCC(CCOCC1COc2c(C(C)(C)C)sc(C(C)(C)C)c2O1)S(=O)(=O)O
InChIInChI=1S/C19H32O6S2/c1-12(27(20,21)22)8-9-23-10-13-11-24-14-15(25-13)17(19(5,6)7)26-16(14)18(2,3)4/h12-13H,8-11H2,1-7H3,(H,20,21,22)
InChIKeyDJEPUVYFUPEBSM-UHFFFAOYSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.17
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid?
The IUPAC name of 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid (CID 146231144) is 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid.
What is the SMILES notation for 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid?
The canonical SMILES for 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid is CC(CCOCC1COc2c(C(C)(C)C)sc(C(C)(C)C)c2O1)S(=O)(=O)O.
What is the InChIKey of 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid?
The InChIKey is DJEPUVYFUPEBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6S2/c1-12(27(20,21)22)8-9-23-10-13-11-24-14-15(25-13)17(19(5,6)7)26-16(14)18(2,3)4/h12-13H,8-11H2,1-7H3,(H,20,21,22).
What are the key properties of 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid?
4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid has a molecular weight of 420.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid is sourced from PubChem (CID 146231144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).