sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene

C21H23NaO3S — CID 159389985

IUPACsodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
SMILESC=CC(=C)C.C=Cc1ccccc1.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C8H8.C5H8.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-4-5(2)3;/h1-7H,(H,9,10,11);2-7H,1H2;4H,1-2H2,3H3;/q;;;+1/p-1
InChIKeyLLZHERUQABTTQV-UHFFFAOYSA-M
MW378.47 g/mol
LogP2.28
Rot. Bonds4

About sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene

sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene (PubChem CID 159389985) has the molecular formula C21H23NaO3S and a molecular weight of 378.47 g/mol. Its IUPAC name is sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene.

Molecular Properties

Compound Namesodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
PubChem CID159389985
Molecular FormulaC21H23NaO3S
Molecular Weight378.47 g/mol
Exact Mass378.13
IUPAC Namesodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
SMILESC=CC(=C)C.C=Cc1ccccc1.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C8H8.C5H8.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-4-5(2)3;/h1-7H,(H,9,10,11);2-7H,1H2;4H,1-2H2,3H3;/q;;;+1/p-1
InChIKeyLLZHERUQABTTQV-UHFFFAOYSA-M
XLogP2.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
CID 174291197
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
2-methylbuta-1,3-diene;styrene;hydrate
CID 87249473
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 173393289
disodium;but-3-enoate;2-phenylethenesulfonate
CID 173243903
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
butane;2-methylbuta-1,3-diene;styrene
CID 161435264
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099

Frequently Asked Questions

What is the IUPAC name of sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene?
The IUPAC name of sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene (CID 159389985) is sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene.
What is the SMILES notation for sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene?
The canonical SMILES for sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene is C=CC(=C)C.C=Cc1ccccc1.O=S(=O)([O-])C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene?
The InChIKey is LLZHERUQABTTQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.C8H8.C5H8.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-4-5(2)3;/h1-7H,(H,9,10,11);2-7H,1H2;4H,1-2H2,3H3;/q;;;+1/p-1.
What are the key properties of sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene?
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene has a molecular weight of 378.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene is sourced from PubChem (CID 159389985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).