sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene

C25H21NaO3S — CID 174496781

IUPACsodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1-c1ccccc1.O=S(=O)([O-])c1cccc2ccccc12.[Na+]
InChIInChI=1S/C15H14.C10H8O3S.Na/c1-2-8-13-11-6-7-12-15(13)14-9-4-3-5-10-14;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h2-7,9-12H,1,8H2;1-7H,(H,11,12,13);/q;;+1/p-1
InChIKeyJMMMOQABZTVEIO-UHFFFAOYSA-M
MW424.50 g/mol
LogP2.83
Rot. Bonds4

About sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene

sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene (PubChem CID 174496781) has the molecular formula C25H21NaO3S and a molecular weight of 424.50 g/mol. Its IUPAC name is sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Namesodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene
PubChem CID174496781
Molecular FormulaC25H21NaO3S
Molecular Weight424.50 g/mol
Exact Mass424.11
IUPAC Namesodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1-c1ccccc1.O=S(=O)([O-])c1cccc2ccccc12.[Na+]
InChIInChI=1S/C15H14.C10H8O3S.Na/c1-2-8-13-11-6-7-12-15(13)14-9-4-3-5-10-14;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h2-7,9-12H,1,8H2;1-7H,(H,11,12,13);/q;;+1/p-1
InChIKeyJMMMOQABZTVEIO-UHFFFAOYSA-M
XLogP2.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene?
The IUPAC name of sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene (CID 174496781) is sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene.
What is the SMILES notation for sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene?
The canonical SMILES for sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene is C=CCc1ccccc1-c1ccccc1.O=S(=O)([O-])c1cccc2ccccc12.[Na+].
What is the InChIKey of sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene?
The InChIKey is JMMMOQABZTVEIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14.C10H8O3S.Na/c1-2-8-13-11-6-7-12-15(13)14-9-4-3-5-10-14;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h2-7,9-12H,1,8H2;1-7H,(H,11,12,13);/q;;+1/p-1.
What are the key properties of sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene?
sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene has a molecular weight of 424.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene is sourced from PubChem (CID 174496781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).