CID 118522916

C11H16KO6S2 — CID 118522916

IUPAC—
SMILESCC(CCOCC1COc2cscc2O1)S(=O)(=O)O.[K]
InChIInChI=1S/C11H16O6S2.K/c1-8(19(12,13)14)2-3-15-4-9-5-16-10-6-18-7-11(10)17-9;/h6-9H,2-5H2,1H3,(H,12,13,14);
InChIKeyBWTRXKKKNQAMSZ-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.19
Rot. Bonds6

About CID 118522916

CID 118522916 (PubChem CID 118522916) has the molecular formula C11H16KO6S2 and a molecular weight of 347.48 g/mol.

Molecular Properties

Compound NameCID 118522916
PubChem CID118522916
Molecular FormulaC11H16KO6S2
Molecular Weight347.48 g/mol
Exact Mass347.00
IUPAC Name—
SMILESCC(CCOCC1COc2cscc2O1)S(=O)(=O)O.[K]
InChIInChI=1S/C11H16O6S2.K/c1-8(19(12,13)14)2-3-15-4-9-5-16-10-6-18-7-11(10)17-9;/h6-9H,2-5H2,1H3,(H,12,13,14);
InChIKeyBWTRXKKKNQAMSZ-UHFFFAOYSA-N
XLogP1.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.19
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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Related Compounds

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
CID 139489979
4-[(5,7-ditert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]butane-2-sulfonic acid
CID 146231144
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)propanoic acid
CID 45122038
3-[2-(2-methoxyethoxy)ethoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 158165895
trimethylsilyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)acetate
CID 20758025
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexan-1-amine
CID 86096746
3-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxymethyl)cyclohexyl]methoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 142745537
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid
CID 170170134
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl hydrogen carbonate
CID 142879820
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
CID 135345680

Frequently Asked Questions

What is the IUPAC name of CID 118522916?
The IUPAC name of CID 118522916 (CID 118522916) is not available.
What is the SMILES notation for CID 118522916?
The canonical SMILES for CID 118522916 is CC(CCOCC1COc2cscc2O1)S(=O)(=O)O.[K].
What is the InChIKey of CID 118522916?
The InChIKey is BWTRXKKKNQAMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S2.K/c1-8(19(12,13)14)2-3-15-4-9-5-16-10-6-18-7-11(10)17-9;/h6-9H,2-5H2,1H3,(H,12,13,14);.
What are the key properties of CID 118522916?
CID 118522916 has a molecular weight of 347.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118522916 is sourced from PubChem (CID 118522916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).