ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate

C10H18O3S — CID 175637705

IUPACethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate
SMILESCCOS(=O)(=O)/C(=C/C=C(C)C)CC
InChIInChI=1S/C10H18O3S/c1-5-10(8-7-9(3)4)14(11,12)13-6-2/h7-8H,5-6H2,1-4H3/b10-8+
InChIKeyFVHDDTPUSSLIRO-CSKARUKUSA-N
MW218.32 g/mol
LogP2.61
Rot. Bonds5

About ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate

ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate (PubChem CID 175637705) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate.

Molecular Properties

Compound Nameethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate
PubChem CID175637705
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate
SMILESCCOS(=O)(=O)/C(=C/C=C(C)C)CC
InChIInChI=1S/C10H18O3S/c1-5-10(8-7-9(3)4)14(11,12)13-6-2/h7-8H,5-6H2,1-4H3/b10-8+
InChIKeyFVHDDTPUSSLIRO-CSKARUKUSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate?
The IUPAC name of ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate (CID 175637705) is ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate.
What is the SMILES notation for ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate?
The canonical SMILES for ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate is CCOS(=O)(=O)/C(=C/C=C(C)C)CC.
What is the InChIKey of ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate?
The InChIKey is FVHDDTPUSSLIRO-CSKARUKUSA-N. The full InChI is InChI=1S/C10H18O3S/c1-5-10(8-7-9(3)4)14(11,12)13-6-2/h7-8H,5-6H2,1-4H3/b10-8+.
What are the key properties of ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate?
ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate has a molecular weight of 218.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate is sourced from PubChem (CID 175637705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).