azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid

C11H23NO4S — CID 173415915

IUPACazane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
SMILESCC(C)C1CC=C(CC(O)S(=O)(=O)O)CC1.N
InChIInChI=1S/C11H20O4S.H3N/c1-8(2)10-5-3-9(4-6-10)7-11(12)16(13,14)15;/h3,8,10-12H,4-7H2,1-2H3,(H,13,14,15);1H3
InChIKeyYWJWZYOZSSBUOF-UHFFFAOYSA-N
MW265.37 g/mol
LogP2.13
Rot. Bonds4

About azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid

azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid (PubChem CID 173415915) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Nameazane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
PubChem CID173415915
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Nameazane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
SMILESCC(C)C1CC=C(CC(O)S(=O)(=O)O)CC1.N
InChIInChI=1S/C11H20O4S.H3N/c1-8(2)10-5-3-9(4-6-10)7-11(12)16(13,14)15;/h3,8,10-12H,4-7H2,1-2H3,(H,13,14,15);1H3
InChIKeyYWJWZYOZSSBUOF-UHFFFAOYSA-N
XLogP2.13
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid?
The IUPAC name of azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid (CID 173415915) is azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid.
What is the SMILES notation for azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid?
The canonical SMILES for azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid is CC(C)C1CC=C(CC(O)S(=O)(=O)O)CC1.N.
What is the InChIKey of azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid?
The InChIKey is YWJWZYOZSSBUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S.H3N/c1-8(2)10-5-3-9(4-6-10)7-11(12)16(13,14)15;/h3,8,10-12H,4-7H2,1-2H3,(H,13,14,15);1H3.
What are the key properties of azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid?
azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid has a molecular weight of 265.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid is sourced from PubChem (CID 173415915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).