3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid

C10H22NO4PS — CID 58794605

IUPAC3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@H]1CCCC[C@@H]1OCP
InChIInChI=1S/C10H22NO4PS/c12-17(13,14)7-3-6-11-9-4-1-2-5-10(9)15-8-16/h9-11H,1-8,16H2,(H,12,13,14)/t9-,10-/m0/s1
InChIKeyZGAHASAIMQRHFD-UWVGGRQHSA-N
MW283.33 g/mol
LogP1.01
Rot. Bonds7

About 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid

3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid (PubChem CID 58794605) has the molecular formula C10H22NO4PS and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid
PubChem CID58794605
Molecular FormulaC10H22NO4PS
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@H]1CCCC[C@@H]1OCP
InChIInChI=1S/C10H22NO4PS/c12-17(13,14)7-3-6-11-9-4-1-2-5-10(9)15-8-16/h9-11H,1-8,16H2,(H,12,13,14)/t9-,10-/m0/s1
InChIKeyZGAHASAIMQRHFD-UWVGGRQHSA-N
XLogP1.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid (CID 58794605) is 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCN[C@H]1CCCC[C@@H]1OCP.
What is the InChIKey of 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid?
The InChIKey is ZGAHASAIMQRHFD-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H22NO4PS/c12-17(13,14)7-3-6-11-9-4-1-2-5-10(9)15-8-16/h9-11H,1-8,16H2,(H,12,13,14)/t9-,10-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid?
3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid has a molecular weight of 283.33 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58794605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).