phenyl 3-aminocyclohexane-1-sulfonate

C12H17NO3S — CID 54204291

IUPACphenyl 3-aminocyclohexane-1-sulfonate
SMILESNC1CCCC(S(=O)(=O)Oc2ccccc2)C1
InChIInChI=1S/C12H17NO3S/c13-10-5-4-8-12(9-10)17(14,15)16-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,13H2
InChIKeyPRKOTJDBHSKCDS-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.67
Rot. Bonds3

About phenyl 3-aminocyclohexane-1-sulfonate

phenyl 3-aminocyclohexane-1-sulfonate (PubChem CID 54204291) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is phenyl 3-aminocyclohexane-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-aminocyclohexane-1-sulfonate
PubChem CID54204291
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namephenyl 3-aminocyclohexane-1-sulfonate
SMILESNC1CCCC(S(=O)(=O)Oc2ccccc2)C1
InChIInChI=1S/C12H17NO3S/c13-10-5-4-8-12(9-10)17(14,15)16-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,13H2
InChIKeyPRKOTJDBHSKCDS-UHFFFAOYSA-N
XLogP1.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-aminocyclohexane-1-sulfonate?
The IUPAC name of phenyl 3-aminocyclohexane-1-sulfonate (CID 54204291) is phenyl 3-aminocyclohexane-1-sulfonate.
What is the SMILES notation for phenyl 3-aminocyclohexane-1-sulfonate?
The canonical SMILES for phenyl 3-aminocyclohexane-1-sulfonate is NC1CCCC(S(=O)(=O)Oc2ccccc2)C1.
What is the InChIKey of phenyl 3-aminocyclohexane-1-sulfonate?
The InChIKey is PRKOTJDBHSKCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-10-5-4-8-12(9-10)17(14,15)16-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,13H2.
What are the key properties of phenyl 3-aminocyclohexane-1-sulfonate?
phenyl 3-aminocyclohexane-1-sulfonate has a molecular weight of 255.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-aminocyclohexane-1-sulfonate is sourced from PubChem (CID 54204291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).