naphthalene;sulfuric acid

C10H14O12S3 — CID 69493753

IUPACnaphthalene;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.3H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-5(2,3)4/h1-8H;3*(H2,1,2,3,4)
InChIKeyDKOWNITUFSNBGR-UHFFFAOYSA-N
MW422.41 g/mol
LogP0.88
Rot. Bonds

About naphthalene;sulfuric acid

naphthalene;sulfuric acid (PubChem CID 69493753) has the molecular formula C10H14O12S3 and a molecular weight of 422.41 g/mol. Its IUPAC name is naphthalene;sulfuric acid.

Molecular Properties

Compound Namenaphthalene;sulfuric acid
PubChem CID69493753
Molecular FormulaC10H14O12S3
Molecular Weight422.41 g/mol
Exact Mass421.96
IUPAC Namenaphthalene;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.3H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-5(2,3)4/h1-8H;3*(H2,1,2,3,4)
InChIKeyDKOWNITUFSNBGR-UHFFFAOYSA-N
XLogP0.88
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 naphthalene;sulfuric acid?
The IUPAC name of naphthalene;sulfuric acid (CID 69493753) is naphthalene;sulfuric acid.
What is the SMILES notation for naphthalene;sulfuric acid?
The canonical SMILES for naphthalene;sulfuric acid is O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1ccc2ccccc2c1.
What is the InChIKey of naphthalene;sulfuric acid?
The InChIKey is DKOWNITUFSNBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.3H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-5(2,3)4/h1-8H;3*(H2,1,2,3,4).
What are the key properties of naphthalene;sulfuric acid?
naphthalene;sulfuric acid has a molecular weight of 422.41 g/mol, XLogP of 0.88, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene;sulfuric acid is sourced from PubChem (CID 69493753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).