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

C17H21NaO3S — CID 173352414

IUPACsodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
SMILESC=CC(=C)C.C=CC=C.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C5H8.C4H6.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-4-5(2)3;1-3-4-2;/h1-7H,(H,9,10,11);4H,1-2H2,3H3;3-4H,1-2H2;/q;;;+1/p-1
InChIKeyVCROMCIXDATQQJ-UHFFFAOYSA-M
MW328.41 g/mol
LogP1.31
Rot. Bonds4

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

sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate (PubChem CID 173352414) has the molecular formula C17H21NaO3S and a molecular weight of 328.41 g/mol. Its IUPAC name is sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate.

Molecular Properties

Compound Namesodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
PubChem CID173352414
Molecular FormulaC17H21NaO3S
Molecular Weight328.41 g/mol
Exact Mass328.11
IUPAC Namesodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
SMILESC=CC(=C)C.C=CC=C.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C5H8.C4H6.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-4-5(2)3;1-3-4-2;/h1-7H,(H,9,10,11);4H,1-2H2,3H3;3-4H,1-2H2;/q;;;+1/p-1
InChIKeyVCROMCIXDATQQJ-UHFFFAOYSA-M
XLogP1.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.31
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;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
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
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
CID 174291197
CID 161089433
CID 161089433
disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate
CID 173338004

Frequently Asked Questions

What is the IUPAC name of sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate?
The IUPAC name of sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate (CID 173352414) is sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate.
What is the SMILES notation for sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate?
The canonical SMILES for sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate is C=CC(=C)C.C=CC=C.O=S(=O)([O-])C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate?
The InChIKey is VCROMCIXDATQQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.C5H8.C4H6.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-4-5(2)3;1-3-4-2;/h1-7H,(H,9,10,11);4H,1-2H2,3H3;3-4H,1-2H2;/q;;;+1/p-1.
What are the key properties of sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate?
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate has a molecular weight of 328.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate is sourced from PubChem (CID 173352414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).