3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid

C14H27NO5S2 — CID 134285789

IUPAC3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)NCCCS(=O)(=O)O)C2
InChIInChI=1S/C14H27NO5S2/c1-11-6-12-8-13(7-11)10-14(2,9-12)22(19,20)15-4-3-5-21(16,17)18/h11-13,15H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyUSCCBGPPDWLNPG-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.79
Rot. Bonds6

About 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid

3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid (PubChem CID 134285789) has the molecular formula C14H27NO5S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid
PubChem CID134285789
Molecular FormulaC14H27NO5S2
Molecular Weight353.51 g/mol
Exact Mass353.13
IUPAC Name3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)NCCCS(=O)(=O)O)C2
InChIInChI=1S/C14H27NO5S2/c1-11-6-12-8-13(7-11)10-14(2,9-12)22(19,20)15-4-3-5-21(16,17)18/h11-13,15H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyUSCCBGPPDWLNPG-UHFFFAOYSA-N
XLogP1.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid (CID 134285789) is 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid is CC1CC2CC(C1)CC(C)(S(=O)(=O)NCCCS(=O)(=O)O)C2.
What is the InChIKey of 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid?
The InChIKey is USCCBGPPDWLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S2/c1-11-6-12-8-13(7-11)10-14(2,9-12)22(19,20)15-4-3-5-21(16,17)18/h11-13,15H,3-10H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid?
3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid has a molecular weight of 353.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 134285789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).