sodium 3-(cyclohexylamino)propane-1-sulfonate

C9H18NNaO3S — CID 23666801

IUPACsodium 3-(cyclohexylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC1CCCCC1.[Na+]
InChIInChI=1S/C9H19NO3S.Na/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9;/h9-10H,1-8H2,(H,11,12,13);/q;+1/p-1
InChIKeyZFIDLTODXGXBFM-UHFFFAOYSA-M
MW243.30 g/mol
LogP-2.15
Rot. Bonds5

About sodium 3-(cyclohexylamino)propane-1-sulfonate

sodium 3-(cyclohexylamino)propane-1-sulfonate (PubChem CID 23666801) has the molecular formula C9H18NNaO3S and a molecular weight of 243.30 g/mol. Its IUPAC name is sodium 3-(cyclohexylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(cyclohexylamino)propane-1-sulfonate
PubChem CID23666801
Molecular FormulaC9H18NNaO3S
Molecular Weight243.30 g/mol
Exact Mass243.09
IUPAC Namesodium 3-(cyclohexylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNC1CCCCC1.[Na+]
InChIInChI=1S/C9H19NO3S.Na/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9;/h9-10H,1-8H2,(H,11,12,13);/q;+1/p-1
InChIKeyZFIDLTODXGXBFM-UHFFFAOYSA-M
XLogP-2.15
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(cyclohexylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(cyclohexylamino)propane-1-sulfonate (CID 23666801) is sodium 3-(cyclohexylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(cyclohexylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(cyclohexylamino)propane-1-sulfonate is O=S(=O)([O-])CCCNC1CCCCC1.[Na+].
What is the InChIKey of sodium 3-(cyclohexylamino)propane-1-sulfonate?
The InChIKey is ZFIDLTODXGXBFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO3S.Na/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9;/h9-10H,1-8H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(cyclohexylamino)propane-1-sulfonate?
sodium 3-(cyclohexylamino)propane-1-sulfonate has a molecular weight of 243.30 g/mol, XLogP of -2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(cyclohexylamino)propane-1-sulfonate is sourced from PubChem (CID 23666801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).