2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

C16H29NO6S — CID 129040809

IUPAC2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(CCC1CCCCC1)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C16H29NO6S/c18-16(7-6-14-4-2-1-3-5-14)23-15(13-24(19,20)21)12-17-8-10-22-11-9-17/h14-15H,1-13H2,(H,19,20,21)
InChIKeyDJQYCPWCOIOECM-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.48
Rot. Bonds8

About 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040809) has the molecular formula C16H29NO6S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040809
Molecular FormulaC16H29NO6S
Molecular Weight363.48 g/mol
Exact Mass363.17
IUPAC Name2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=C(CCC1CCCCC1)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C16H29NO6S/c18-16(7-6-14-4-2-1-3-5-14)23-15(13-24(19,20)21)12-17-8-10-22-11-9-17/h14-15H,1-13H2,(H,19,20,21)
InChIKeyDJQYCPWCOIOECM-UHFFFAOYSA-N
XLogP1.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040809) is 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is O=C(CCC1CCCCC1)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is DJQYCPWCOIOECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6S/c18-16(7-6-14-4-2-1-3-5-14)23-15(13-24(19,20)21)12-17-8-10-22-11-9-17/h14-15H,1-13H2,(H,19,20,21).
What are the key properties of 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 363.48 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).