2-(cyclohexylamino)propane-1-sulfonic acid

C9H19NO3S — CID 19790457

IUPAC2-(cyclohexylamino)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)NC1CCCCC1
InChIInChI=1S/C9H19NO3S/c1-8(7-14(11,12)13)10-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,11,12,13)
InChIKeyATURTZGYZKPCBN-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.18
Rot. Bonds4

About 2-(cyclohexylamino)propane-1-sulfonic acid

2-(cyclohexylamino)propane-1-sulfonic acid (PubChem CID 19790457) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(cyclohexylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(cyclohexylamino)propane-1-sulfonic acid
PubChem CID19790457
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(cyclohexylamino)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)NC1CCCCC1
InChIInChI=1S/C9H19NO3S/c1-8(7-14(11,12)13)10-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,11,12,13)
InChIKeyATURTZGYZKPCBN-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclohexylamino)propane-1-sulfonic acid?
The IUPAC name of 2-(cyclohexylamino)propane-1-sulfonic acid (CID 19790457) is 2-(cyclohexylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(cyclohexylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(cyclohexylamino)propane-1-sulfonic acid is CC(CS(=O)(=O)O)NC1CCCCC1.
What is the InChIKey of 2-(cyclohexylamino)propane-1-sulfonic acid?
The InChIKey is ATURTZGYZKPCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(7-14(11,12)13)10-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,11,12,13).
What are the key properties of 2-(cyclohexylamino)propane-1-sulfonic acid?
2-(cyclohexylamino)propane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)propane-1-sulfonic acid is sourced from PubChem (CID 19790457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).