sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene

C28H31NaO3S — CID 88697090

IUPACsodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene
SMILESC=Cc1ccccc1.C[C-](C)C.O=S(=O)(O)C(C=Cc1ccccc1)=Cc1ccccc1.[Na+]
InChIInChI=1S/C16H14O3S.C8H8.C4H9.Na/c17-20(18,19)16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14;1-2-8-6-4-3-5-7-8;1-4(2)3;/h1-13H,(H,17,18,19);2-7H,1H2;1-3H3;/q;;-1;+1
InChIKeyPCYKLUHMVDABIP-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.58
Rot. Bonds5

About sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene

sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene (PubChem CID 88697090) has the molecular formula C28H31NaO3S and a molecular weight of 470.61 g/mol. Its IUPAC name is sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene.

Molecular Properties

Compound Namesodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene
PubChem CID88697090
Molecular FormulaC28H31NaO3S
Molecular Weight470.61 g/mol
Exact Mass470.19
IUPAC Namesodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene
SMILESC=Cc1ccccc1.C[C-](C)C.O=S(=O)(O)C(C=Cc1ccccc1)=Cc1ccccc1.[Na+]
InChIInChI=1S/C16H14O3S.C8H8.C4H9.Na/c17-20(18,19)16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14;1-2-8-6-4-3-5-7-8;1-4(2)3;/h1-13H,(H,17,18,19);2-7H,1H2;1-3H3;/q;;-1;+1
InChIKeyPCYKLUHMVDABIP-UHFFFAOYSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
CID 174291197
3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 87126626
CID 175911579
CID 175911579
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064
formaldehyde;molybdenum;styrene
CID 173281730
bis(2-methylbuta-1,3-dienylbenzene);styrene
CID 173409204
4-hydroxy-5-phenylpenta-2,4-dienoic acid;styrene
CID 158962014
methanesulfonoperoxoic acid;styrene
CID 87237870
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
stilbene;sulfuric acid
CID 67612140
benzene;ethane;styrene
CID 21219610
(Z)-but-2-enedioic acid;styrene
CID 67731875

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene?
The IUPAC name of sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene (CID 88697090) is sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene.
What is the SMILES notation for sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene?
The canonical SMILES for sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene is C=Cc1ccccc1.C[C-](C)C.O=S(=O)(O)C(C=Cc1ccccc1)=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene?
The InChIKey is PCYKLUHMVDABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S.C8H8.C4H9.Na/c17-20(18,19)16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14;1-2-8-6-4-3-5-7-8;1-4(2)3;/h1-13H,(H,17,18,19);2-7H,1H2;1-3H3;/q;;-1;+1.
What are the key properties of sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene?
sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene has a molecular weight of 470.61 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-diphenylbuta-1,3-diene-2-sulfonic acid;2-methylpropane;styrene is sourced from PubChem (CID 88697090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).