3-aminopropyl 3-ethynylcyclohexane-1-sulfonate

C11H19NO3S — CID 174488967

IUPAC3-aminopropyl 3-ethynylcyclohexane-1-sulfonate
SMILESC#CC1CCCC(S(=O)(=O)OCCCN)C1
InChIInChI=1S/C11H19NO3S/c1-2-10-5-3-6-11(9-10)16(13,14)15-8-4-7-12/h1,10-11H,3-9,12H2
InChIKeyNFKQCUGDQSHDRV-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.87
Rot. Bonds5

About 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate

3-aminopropyl 3-ethynylcyclohexane-1-sulfonate (PubChem CID 174488967) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate.

Molecular Properties

Compound Name3-aminopropyl 3-ethynylcyclohexane-1-sulfonate
PubChem CID174488967
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-aminopropyl 3-ethynylcyclohexane-1-sulfonate
SMILESC#CC1CCCC(S(=O)(=O)OCCCN)C1
InChIInChI=1S/C11H19NO3S/c1-2-10-5-3-6-11(9-10)16(13,14)15-8-4-7-12/h1,10-11H,3-9,12H2
InChIKeyNFKQCUGDQSHDRV-UHFFFAOYSA-N
XLogP0.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate?
The IUPAC name of 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate (CID 174488967) is 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate.
What is the SMILES notation for 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate?
The canonical SMILES for 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate is C#CC1CCCC(S(=O)(=O)OCCCN)C1.
What is the InChIKey of 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate?
The InChIKey is NFKQCUGDQSHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-10-5-3-6-11(9-10)16(13,14)15-8-4-7-12/h1,10-11H,3-9,12H2.
What are the key properties of 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate?
3-aminopropyl 3-ethynylcyclohexane-1-sulfonate has a molecular weight of 245.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 3-ethynylcyclohexane-1-sulfonate is sourced from PubChem (CID 174488967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).