3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate

C10H14O5S2 — CID 87131613

IUPAC3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate
SMILESC=C(C)C=CS(=O)(=O)OS(=O)(=O)C=CC(=C)C
InChIInChI=1S/C10H14O5S2/c1-9(2)5-7-16(11,12)15-17(13,14)8-6-10(3)4/h5-8H,1,3H2,2,4H3
InChIKeyWYTDDODAIQBYIV-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.84
Rot. Bonds6

About 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate

3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate (PubChem CID 87131613) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate.

Molecular Properties

Compound Name3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate
PubChem CID87131613
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate
SMILESC=C(C)C=CS(=O)(=O)OS(=O)(=O)C=CC(=C)C
InChIInChI=1S/C10H14O5S2/c1-9(2)5-7-16(11,12)15-17(13,14)8-6-10(3)4/h5-8H,1,3H2,2,4H3
InChIKeyWYTDDODAIQBYIV-UHFFFAOYSA-N
XLogP1.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene
CID 152779777
2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
CID 150519934
(1E)-1-methoxy-3-methylbuta-1,3-diene
CID 10877062
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
2-methyl(113C)prop-2-enal
CID 71749931
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid
CID 147165996
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate?
The IUPAC name of 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate (CID 87131613) is 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate.
What is the SMILES notation for 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate?
The canonical SMILES for 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate is C=C(C)C=CS(=O)(=O)OS(=O)(=O)C=CC(=C)C.
What is the InChIKey of 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate?
The InChIKey is WYTDDODAIQBYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-9(2)5-7-16(11,12)15-17(13,14)8-6-10(3)4/h5-8H,1,3H2,2,4H3.
What are the key properties of 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate?
3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate has a molecular weight of 278.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate is sourced from PubChem (CID 87131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).