formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate

C22H18O4S — CID 175437573

IUPACformaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate
SMILESC=C1C=Cc2ccccc2C1S(=O)(=O)Oc1cccc2ccccc12.C=O
InChIInChI=1S/C21H16O3S.CH2O/c1-15-13-14-17-8-3-5-11-19(17)21(15)25(22,23)24-20-12-6-9-16-7-2-4-10-18(16)20;1-2/h2-14,21H,1H2;1H2
InChIKeyHLHGLNOXWIXURX-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.69
Rot. Bonds3

About formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate

formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate (PubChem CID 175437573) has the molecular formula C22H18O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate.

Molecular Properties

Compound Nameformaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate
PubChem CID175437573
Molecular FormulaC22H18O4S
Molecular Weight378.45 g/mol
Exact Mass378.09
IUPAC Nameformaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate
SMILESC=C1C=Cc2ccccc2C1S(=O)(=O)Oc1cccc2ccccc12.C=O
InChIInChI=1S/C21H16O3S.CH2O/c1-15-13-14-17-8-3-5-11-19(17)21(15)25(22,23)24-20-12-6-9-16-7-2-4-10-18(16)20;1-2/h2-14,21H,1H2;1H2
InChIKeyHLHGLNOXWIXURX-UHFFFAOYSA-N
XLogP4.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate?
The IUPAC name of formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate (CID 175437573) is formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate.
What is the SMILES notation for formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate?
The canonical SMILES for formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate is C=C1C=Cc2ccccc2C1S(=O)(=O)Oc1cccc2ccccc12.C=O.
What is the InChIKey of formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate?
The InChIKey is HLHGLNOXWIXURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3S.CH2O/c1-15-13-14-17-8-3-5-11-19(17)21(15)25(22,23)24-20-12-6-9-16-7-2-4-10-18(16)20;1-2/h2-14,21H,1H2;1H2.
What are the key properties of formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate?
formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate has a molecular weight of 378.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;naphthalen-1-yl 2-methylidene-1H-naphthalene-1-sulfonate is sourced from PubChem (CID 175437573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).