7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid

C17H21NO4S — CID 86718873

IUPAC7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccc(OCCCN3CCCC3)cc2c1
InChIInChI=1S/C17H21NO4S/c19-23(20,21)17-7-5-14-4-6-16(12-15(14)13-17)22-11-3-10-18-8-1-2-9-18/h4-7,12-13H,1-3,8-11H2,(H,19,20,21)
InChIKeyUKGCHBOYAONLCY-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.95
Rot. Bonds6

About 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid

7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid (PubChem CID 86718873) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
PubChem CID86718873
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccc(OCCCN3CCCC3)cc2c1
InChIInChI=1S/C17H21NO4S/c19-23(20,21)17-7-5-14-4-6-16(12-15(14)13-17)22-11-3-10-18-8-1-2-9-18/h4-7,12-13H,1-3,8-11H2,(H,19,20,21)
InChIKeyUKGCHBOYAONLCY-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.95
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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Related Compounds

methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
N-ethyl-6-(3-piperidin-1-ylpropoxy)-N-propan-2-ylnaphthalene-2-carboxamide
CID 69066079
1-[2-(2-naphthalen-2-yloxyethoxy)ethyl]pyrrolidine
CID 2246231
N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070873
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532
2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 69130162
2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
CID 91179253
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
3,6-bis(4-piperidin-1-ylbutoxy)acridine
CID 20553482
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
N-cyclohexyl-N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070712
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700

Frequently Asked Questions

What is the IUPAC name of 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid?
The IUPAC name of 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid (CID 86718873) is 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2ccc(OCCCN3CCCC3)cc2c1.
What is the InChIKey of 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid?
The InChIKey is UKGCHBOYAONLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-23(20,21)17-7-5-14-4-6-16(12-15(14)13-17)22-11-3-10-18-8-1-2-9-18/h4-7,12-13H,1-3,8-11H2,(H,19,20,21).
What are the key properties of 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid?
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid has a molecular weight of 335.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 86718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).