[4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate

C13H18ClNO3S — CID 22356449

IUPAC[4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNO3S/c1-19(16,17)18-11-6-7-13(15)12(8-11)9-2-4-10(14)5-3-9/h2-5,11-13H,6-8,15H2,1H3
InChIKeyKKHVPSZTTPXGST-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.28
Rot. Bonds3

About [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate

[4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate (PubChem CID 22356449) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate
PubChem CID22356449
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name[4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(N)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNO3S/c1-19(16,17)18-11-6-7-13(15)12(8-11)9-2-4-10(14)5-3-9/h2-5,11-13H,6-8,15H2,1H3
InChIKeyKKHVPSZTTPXGST-UHFFFAOYSA-N
XLogP2.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.28
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 [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate (CID 22356449) is [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(N)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate?
The InChIKey is KKHVPSZTTPXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-19(16,17)18-11-6-7-13(15)12(8-11)9-2-4-10(14)5-3-9/h2-5,11-13H,6-8,15H2,1H3.
What are the key properties of [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate?
[4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate has a molecular weight of 303.81 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-chlorophenyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 22356449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).