3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid

C14H29NO5S2 — CID 121297072

IUPAC3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
SMILESCC1CCCC(C)(S(=O)(=O)NCCCS(=O)(=O)O)C[C@@H](C)C1
InChIInChI=1S/C14H29NO5S2/c1-12-6-4-7-14(3,11-13(2)10-12)22(19,20)15-8-5-9-21(16,17)18/h12-13,15H,4-11H2,1-3H3,(H,16,17,18)/t12?,13-,14?/m0/s1
InChIKeyHAFMVLGDCQLQLH-MOKVOYLWSA-N
MW355.52 g/mol
LogP2.18
Rot. Bonds6

About 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid

3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid (PubChem CID 121297072) has the molecular formula C14H29NO5S2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
PubChem CID121297072
Molecular FormulaC14H29NO5S2
Molecular Weight355.52 g/mol
Exact Mass355.15
IUPAC Name3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
SMILESCC1CCCC(C)(S(=O)(=O)NCCCS(=O)(=O)O)C[C@@H](C)C1
InChIInChI=1S/C14H29NO5S2/c1-12-6-4-7-14(3,11-13(2)10-12)22(19,20)15-8-5-9-21(16,17)18/h12-13,15H,4-11H2,1-3H3,(H,16,17,18)/t12?,13-,14?/m0/s1
InChIKeyHAFMVLGDCQLQLH-MOKVOYLWSA-N
XLogP2.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 52.18
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-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid (CID 121297072) is 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid is CC1CCCC(C)(S(=O)(=O)NCCCS(=O)(=O)O)C[C@@H](C)C1.
What is the InChIKey of 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
The InChIKey is HAFMVLGDCQLQLH-MOKVOYLWSA-N. The full InChI is InChI=1S/C14H29NO5S2/c1-12-6-4-7-14(3,11-13(2)10-12)22(19,20)15-8-5-9-21(16,17)18/h12-13,15H,4-11H2,1-3H3,(H,16,17,18)/t12?,13-,14?/m0/s1.
What are the key properties of 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid has a molecular weight of 355.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 121297072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).