3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C14H19NO3S — CID 168514694

IUPAC3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2c(cc1N1CCCC1)CCCC2
InChIInChI=1S/C14H19NO3S/c16-19(17,18)14-10-12-6-2-1-5-11(12)9-13(14)15-7-3-4-8-15/h9-10H,1-8H2,(H,16,17,18)
InChIKeyRMGJIMODXKBRSW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.41
Rot. Bonds2

About 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 168514694) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID168514694
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2c(cc1N1CCCC1)CCCC2
InChIInChI=1S/C14H19NO3S/c16-19(17,18)14-10-12-6-2-1-5-11(12)9-13(14)15-7-3-4-8-15/h9-10H,1-8H2,(H,16,17,18)
InChIKeyRMGJIMODXKBRSW-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.41
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 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 168514694) is 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc2c(cc1N1CCCC1)CCCC2.
What is the InChIKey of 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is RMGJIMODXKBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-19(17,18)14-10-12-6-2-1-5-11(12)9-13(14)15-7-3-4-8-15/h9-10H,1-8H2,(H,16,17,18).
What are the key properties of 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 281.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 168514694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).