3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid

C13H14O4S — CID 175218357

IUPAC3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1cccc2cc(O)ccc12
InChIInChI=1S/C13H14O4S/c14-12-6-7-13-10(3-1-4-11(13)9-12)5-2-8-18(15,16)17/h1,3-4,6-7,9,14H,2,5,8H2,(H,15,16,17)
InChIKeyRBXQGBFEUIBKFK-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.37
Rot. Bonds4

About 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid

3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid (PubChem CID 175218357) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
PubChem CID175218357
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1cccc2cc(O)ccc12
InChIInChI=1S/C13H14O4S/c14-12-6-7-13-10(3-1-4-11(13)9-12)5-2-8-18(15,16)17/h1,3-4,6-7,9,14H,2,5,8H2,(H,15,16,17)
InChIKeyRBXQGBFEUIBKFK-UHFFFAOYSA-N
XLogP2.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid (CID 175218357) is 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCc1cccc2cc(O)ccc12.
What is the InChIKey of 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid?
The InChIKey is RBXQGBFEUIBKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-12-6-7-13-10(3-1-4-11(13)9-12)5-2-8-18(15,16)17/h1,3-4,6-7,9,14H,2,5,8H2,(H,15,16,17).
What are the key properties of 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid?
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid has a molecular weight of 266.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 175218357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).