(E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid

C11H19BrO5S — CID 88855974

IUPAC(E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid
SMILESCCOC(=O)C(CS(=O)(=O)O)C(C)(C)/C=C(\C)Br
InChIInChI=1S/C11H19BrO5S/c1-5-17-10(13)9(7-18(14,15)16)11(3,4)6-8(2)12/h6,9H,5,7H2,1-4H3,(H,14,15,16)/b8-6+
InChIKeyNFVOUTNUIIIAMK-SOFGYWHQSA-N
MW343.24 g/mol
LogP2.38
Rot. Bonds6

About (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid

(E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid (PubChem CID 88855974) has the molecular formula C11H19BrO5S and a molecular weight of 343.24 g/mol. Its IUPAC name is (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid
PubChem CID88855974
Molecular FormulaC11H19BrO5S
Molecular Weight343.24 g/mol
Exact Mass342.01
IUPAC Name(E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid
SMILESCCOC(=O)C(CS(=O)(=O)O)C(C)(C)/C=C(\C)Br
InChIInChI=1S/C11H19BrO5S/c1-5-17-10(13)9(7-18(14,15)16)11(3,4)6-8(2)12/h6,9H,5,7H2,1-4H3,(H,14,15,16)/b8-6+
InChIKeyNFVOUTNUIIIAMK-SOFGYWHQSA-N
XLogP2.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid?
The IUPAC name of (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid (CID 88855974) is (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid.
What is the SMILES notation for (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid?
The canonical SMILES for (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid is CCOC(=O)C(CS(=O)(=O)O)C(C)(C)/C=C(\C)Br.
What is the InChIKey of (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid?
The InChIKey is NFVOUTNUIIIAMK-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H19BrO5S/c1-5-17-10(13)9(7-18(14,15)16)11(3,4)6-8(2)12/h6,9H,5,7H2,1-4H3,(H,14,15,16)/b8-6+.
What are the key properties of (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid?
(E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid has a molecular weight of 343.24 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-2-ethoxycarbonyl-3,3-dimethylhex-4-ene-1-sulfonic acid is sourced from PubChem (CID 88855974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).