2-(3-sulfopropoxy)naphthalene-1-sulfonic acid

C13H14O7S2 — CID 172802950

IUPAC2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C13H14O7S2/c14-21(15,16)9-3-8-20-12-7-6-10-4-1-2-5-11(10)13(12)22(17,18)19/h1-2,4-7H,3,8-9H2,(H,14,15,16)(H,17,18,19)
InChIKeyRCRJQFGNKOUYGD-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.74
Rot. Bonds6

About 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid

2-(3-sulfopropoxy)naphthalene-1-sulfonic acid (PubChem CID 172802950) has the molecular formula C13H14O7S2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
PubChem CID172802950
Molecular FormulaC13H14O7S2
Molecular Weight346.38 g/mol
Exact Mass346.02
IUPAC Name2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C13H14O7S2/c14-21(15,16)9-3-8-20-12-7-6-10-4-1-2-5-11(10)13(12)22(17,18)19/h1-2,4-7H,3,8-9H2,(H,14,15,16)(H,17,18,19)
InChIKeyRCRJQFGNKOUYGD-UHFFFAOYSA-N
XLogP1.74
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The IUPAC name of 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid (CID 172802950) is 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid is O=S(=O)(O)CCCOc1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The InChIKey is RCRJQFGNKOUYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7S2/c14-21(15,16)9-3-8-20-12-7-6-10-4-1-2-5-11(10)13(12)22(17,18)19/h1-2,4-7H,3,8-9H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
2-(3-sulfopropoxy)naphthalene-1-sulfonic acid has a molecular weight of 346.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfopropoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 172802950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).