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

C16H31NO6S2 — CID 121297116

IUPAC3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
SMILESCC(=O)N(CCCS(=O)(=O)O)S(=O)(=O)C1(C)CCCC(C)C[C@H](C)C1
InChIInChI=1S/C16H31NO6S2/c1-13-7-5-8-16(4,12-14(2)11-13)25(22,23)17(15(3)18)9-6-10-24(19,20)21/h13-14H,5-12H2,1-4H3,(H,19,20,21)/t13?,14-,16?/m0/s1
InChIKeyOZMZLEXEVHURFB-BBBYJDLNSA-N
MW397.56 g/mol
LogP2.44
Rot. Bonds6

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

3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid (PubChem CID 121297116) has the molecular formula C16H31NO6S2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
PubChem CID121297116
Molecular FormulaC16H31NO6S2
Molecular Weight397.56 g/mol
Exact Mass397.16
IUPAC Name3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
SMILESCC(=O)N(CCCS(=O)(=O)O)S(=O)(=O)C1(C)CCCC(C)C[C@H](C)C1
InChIInChI=1S/C16H31NO6S2/c1-13-7-5-8-16(4,12-14(2)11-13)25(22,23)17(15(3)18)9-6-10-24(19,20)21/h13-14H,5-12H2,1-4H3,(H,19,20,21)/t13?,14-,16?/m0/s1
InChIKeyOZMZLEXEVHURFB-BBBYJDLNSA-N
XLogP2.44
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid (CID 121297116) is 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid is CC(=O)N(CCCS(=O)(=O)O)S(=O)(=O)C1(C)CCCC(C)C[C@H](C)C1.
What is the InChIKey of 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
The InChIKey is OZMZLEXEVHURFB-BBBYJDLNSA-N. The full InChI is InChI=1S/C16H31NO6S2/c1-13-7-5-8-16(4,12-14(2)11-13)25(22,23)17(15(3)18)9-6-10-24(19,20)21/h13-14H,5-12H2,1-4H3,(H,19,20,21)/t13?,14-,16?/m0/s1.
What are the key properties of 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid?
3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid has a molecular weight of 397.56 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 121297116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).