1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid

C13H21NO3S — CID 57113171

IUPAC1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid
SMILESCCC(n1cccc1C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H21NO3S/c1-2-13(18(15,16)17)14-10-6-9-12(14)11-7-4-3-5-8-11/h6,9-11,13H,2-5,7-8H2,1H3,(H,15,16,17)
InChIKeyDDULKFCBRXLXLH-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.33
Rot. Bonds4

About 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid

1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid (PubChem CID 57113171) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid
PubChem CID57113171
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid
SMILESCCC(n1cccc1C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H21NO3S/c1-2-13(18(15,16)17)14-10-6-9-12(14)11-7-4-3-5-8-11/h6,9-11,13H,2-5,7-8H2,1H3,(H,15,16,17)
InChIKeyDDULKFCBRXLXLH-UHFFFAOYSA-N
XLogP3.33
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid?
The IUPAC name of 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid (CID 57113171) is 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid is CCC(n1cccc1C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid?
The InChIKey is DDULKFCBRXLXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-13(18(15,16)17)14-10-6-9-12(14)11-7-4-3-5-8-11/h6,9-11,13H,2-5,7-8H2,1H3,(H,15,16,17).
What are the key properties of 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid?
1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrrol-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 57113171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).