2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid

C14H21NO5S — CID 87473874

IUPAC2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCCCC1C(=O)O
InChIInChI=1S/C7H13NO2.C7H8O3S/c8-6-4-2-1-3-5(6)7(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4,8H2,(H,9,10);2-5H,1H3,(H,8,9,10)
InChIKeyCVPNMPWMWPWIOX-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.83
Rot. Bonds2

About 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid

2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 87473874) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID87473874
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCCCC1C(=O)O
InChIInChI=1S/C7H13NO2.C7H8O3S/c8-6-4-2-1-3-5(6)7(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4,8H2,(H,9,10);2-5H,1H3,(H,8,9,10)
InChIKeyCVPNMPWMWPWIOX-UHFFFAOYSA-N
XLogP1.83
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid (CID 87473874) is 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC1CCCCC1C(=O)O.
What is the InChIKey of 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is CVPNMPWMWPWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C7H8O3S/c8-6-4-2-1-3-5(6)7(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4,8H2,(H,9,10);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid?
2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 315.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminocyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87473874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).