[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate

C20H14O8S2 — CID 67157811

IUPAC[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C20H14O8S2/c21-29(22,23)27-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28-30(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeySFTIWIUWPGWBOI-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.02
Rot. Bonds5

About [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate

[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate (PubChem CID 67157811) has the molecular formula C20H14O8S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
PubChem CID67157811
Molecular FormulaC20H14O8S2
Molecular Weight446.46 g/mol
Exact Mass446.01
IUPAC Name[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C20H14O8S2/c21-29(22,23)27-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28-30(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeySFTIWIUWPGWBOI-UHFFFAOYSA-N
XLogP4.02
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
CID 58090275
CID 58090275
[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate
CID 91216909
(1-naphthalen-1-ylnaphthalen-2-yl) methanesulfonate
CID 139754686
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride
CID 25112232
disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate
CID 101449610
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[1-(2-dimethylphosphanyloxynaphthalen-1-yl)naphthalen-2-yl]oxy-dimethylphosphane
CID 20820418
2-naphthalen-1-yloxy-1-(2-naphthalen-1-yloxynaphthalen-1-yl)naphthalene
CID 58689928
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857

Frequently Asked Questions

What is the IUPAC name of [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate?
The IUPAC name of [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate (CID 67157811) is [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate?
The canonical SMILES for [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate is O=S(=O)(O)Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate?
The InChIKey is SFTIWIUWPGWBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8S2/c21-29(22,23)27-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28-30(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26).
What are the key properties of [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate?
[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate has a molecular weight of 446.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate is sourced from PubChem (CID 67157811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).