5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid

C18H14O4S — CID 87707065

IUPAC5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2cccc3ccccc23)cc2c1OCC2
InChIInChI=1S/C18H14O4S/c19-23(20,21)17-11-14(10-13-8-9-22-18(13)17)16-7-3-5-12-4-1-2-6-15(12)16/h1-7,10-11H,8-9H2,(H,19,20,21)
InChIKeyPCBHTKDJAQZNML-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.69
Rot. Bonds2

About 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid

5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid (PubChem CID 87707065) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid.

Molecular Properties

Compound Name5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid
PubChem CID87707065
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2cccc3ccccc23)cc2c1OCC2
InChIInChI=1S/C18H14O4S/c19-23(20,21)17-11-14(10-13-8-9-22-18(13)17)16-7-3-5-12-4-1-2-6-15(12)16/h1-7,10-11H,8-9H2,(H,19,20,21)
InChIKeyPCBHTKDJAQZNML-UHFFFAOYSA-N
XLogP3.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.69
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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Related Compounds

5-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-7-sulfonic acid
CID 87707405
3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 91488556
5-naphthalen-1-yl-3H-2-benzofuran-1-one
CID 102047975
naphthalene-1-sulfonic acid
CID 158712346
16-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene
CID 20823194
CID 87599032
CID 87599032
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride
CID 174945642
1-(5,6,7,8-tetrahydronaphthalen-2-yl)naphthalene
CID 14747501
5,11,17-trinaphthalen-1-yl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 71211364
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid?
The IUPAC name of 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid (CID 87707065) is 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid.
What is the SMILES notation for 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid?
The canonical SMILES for 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid is O=S(=O)(O)c1cc(-c2cccc3ccccc23)cc2c1OCC2.
What is the InChIKey of 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid?
The InChIKey is PCBHTKDJAQZNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c19-23(20,21)17-11-14(10-13-8-9-22-18(13)17)16-7-3-5-12-4-1-2-6-15(12)16/h1-7,10-11H,8-9H2,(H,19,20,21).
What are the key properties of 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid?
5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid has a molecular weight of 326.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid is sourced from PubChem (CID 87707065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).