formaldehyde;methyl naphthalene-1-sulfonate

C12H12O4S — CID 87369958

IUPACformaldehyde;methyl naphthalene-1-sulfonate
SMILESC=O.COS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C11H10O3S.CH2O/c1-14-15(12,13)11-8-4-6-9-5-2-3-7-10(9)11;1-2/h2-8H,1H3;1H2
InChIKeyXUZHLZDRCCUWEV-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.99
Rot. Bonds2

About formaldehyde;methyl naphthalene-1-sulfonate

formaldehyde;methyl naphthalene-1-sulfonate (PubChem CID 87369958) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is formaldehyde;methyl naphthalene-1-sulfonate.

Molecular Properties

Compound Nameformaldehyde;methyl naphthalene-1-sulfonate
PubChem CID87369958
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Nameformaldehyde;methyl naphthalene-1-sulfonate
SMILESC=O.COS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C11H10O3S.CH2O/c1-14-15(12,13)11-8-4-6-9-5-2-3-7-10(9)11;1-2/h2-8H,1H3;1H2
InChIKeyXUZHLZDRCCUWEV-UHFFFAOYSA-N
XLogP1.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.99
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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Related Compounds

tert-butyl naphthalene-1-sulfonate
CID 22062611
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
[(E)-prop-1-enyl] naphthalene-1-sulfonate
CID 91388365
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
1-methylsulfonylnaphthalene
CID 11206535
sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 174934330
CID 87599032
CID 87599032
naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
CID 140561168
CID 57352872
CID 57352872
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methyl naphthalene-1-sulfonate?
The IUPAC name of formaldehyde;methyl naphthalene-1-sulfonate (CID 87369958) is formaldehyde;methyl naphthalene-1-sulfonate.
What is the SMILES notation for formaldehyde;methyl naphthalene-1-sulfonate?
The canonical SMILES for formaldehyde;methyl naphthalene-1-sulfonate is C=O.COS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of formaldehyde;methyl naphthalene-1-sulfonate?
The InChIKey is XUZHLZDRCCUWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S.CH2O/c1-14-15(12,13)11-8-4-6-9-5-2-3-7-10(9)11;1-2/h2-8H,1H3;1H2.
What are the key properties of formaldehyde;methyl naphthalene-1-sulfonate?
formaldehyde;methyl naphthalene-1-sulfonate has a molecular weight of 252.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methyl naphthalene-1-sulfonate is sourced from PubChem (CID 87369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).