bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid

C18H24O3S — CID 87267180

IUPACbis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
SMILESC=C(C)C.C=C(C)C.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.2C4H8/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-4(2)3/h1-7H,(H,11,12,13);2*1H2,2-3H3
InChIKeyVKKXREABWZPFQJ-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.25
Rot. Bonds1

About bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid

bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid (PubChem CID 87267180) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namebis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
PubChem CID87267180
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Namebis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
SMILESC=C(C)C.C=C(C)C.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.2C4H8/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-4(2)3/h1-7H,(H,11,12,13);2*1H2,2-3H3
InChIKeyVKKXREABWZPFQJ-UHFFFAOYSA-N
XLogP5.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87599032
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CID 87877281
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CID 19753639
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
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CID 174856610
naphthalene-1-sulfonic acid;phosphoric acid
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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid?
The IUPAC name of bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid (CID 87267180) is bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid.
What is the SMILES notation for bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid?
The canonical SMILES for bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid is C=C(C)C.C=C(C)C.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid?
The InChIKey is VKKXREABWZPFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.2C4H8/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-4(2)3/h1-7H,(H,11,12,13);2*1H2,2-3H3.
What are the key properties of bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid?
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid has a molecular weight of 320.45 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid is sourced from PubChem (CID 87267180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).