2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

C17H29NO6S — CID 129040819

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C1CCC2CCCC2C1
InChIInChI=1S/C17H29NO6S/c19-17(15-5-4-13-2-1-3-14(13)10-15)24-16(12-25(20,21)22)11-18-6-8-23-9-7-18/h13-16H,1-12H2,(H,20,21,22)
InChIKeyBYTHJONYGCJKBK-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.33
Rot. Bonds6

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040819) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040819
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C1CCC2CCCC2C1
InChIInChI=1S/C17H29NO6S/c19-17(15-5-4-13-2-1-3-14(13)10-15)24-16(12-25(20,21)22)11-18-6-8-23-9-7-18/h13-16H,1-12H2,(H,20,21,22)
InChIKeyBYTHJONYGCJKBK-UHFFFAOYSA-N
XLogP1.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
CID 153475401
2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040795
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040791
3-morpholin-4-yl-2-prop-2-enoyloxypropane-1-sulfonate
CID 153475395
1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935229
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475448
2-cyclobutyl-3-morpholin-4-ylpropan-1-ol
CID 117245621

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040819) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is O=C(OC(CN1CCOCC1)CS(=O)(=O)O)C1CCC2CCCC2C1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is BYTHJONYGCJKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6S/c19-17(15-5-4-13-2-1-3-14(13)10-15)24-16(12-25(20,21)22)11-18-6-8-23-9-7-18/h13-16H,1-12H2,(H,20,21,22).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 375.49 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).