(E)-2-ethylhex-1-ene-1-sulfonic acid

C8H16O3S — CID 6433269

IUPAC(E)-2-ethylhex-1-ene-1-sulfonic acid
SMILESCCCC/C(=C/S(=O)(=O)O)CC
InChIInChI=1S/C8H16O3S/c1-3-5-6-8(4-2)7-12(9,10)11/h7H,3-6H2,1-2H3,(H,9,10,11)/b8-7+
InChIKeyRDVALHTXRXRCTF-BQYQJAHWSA-N
MW192.28 g/mol
LogP2.36
Rot. Bonds5

About (E)-2-ethylhex-1-ene-1-sulfonic acid

(E)-2-ethylhex-1-ene-1-sulfonic acid (PubChem CID 6433269) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is (E)-2-ethylhex-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-2-ethylhex-1-ene-1-sulfonic acid
PubChem CID6433269
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name(E)-2-ethylhex-1-ene-1-sulfonic acid
SMILESCCCC/C(=C/S(=O)(=O)O)CC
InChIInChI=1S/C8H16O3S/c1-3-5-6-8(4-2)7-12(9,10)11/h7H,3-6H2,1-2H3,(H,9,10,11)/b8-7+
InChIKeyRDVALHTXRXRCTF-BQYQJAHWSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Decene-1-sulfonic acid, sodium salt (1:1)
CID 6450292
1-Hexenesulfonic acid, 2-ethyl-, sodium salt
CID 23665573
1-Octene-1-sulfonic acid, sodium salt (1:1)
CID 6450205
Methyl-7-octene-sulphonic acid
CID 129690548
1-Dodecene-1-sulfonic acid
CID 169221
1-Octene-1-sulfonic acid
CID 3083812
(E)-tetradec-1-ene-1-sulfonic acid
CID 6437821
CID 161968371
CID 161968371
(E)-2-methyl-1-methylsulfonylhept-1-ene
CID 12636170
3,4-Dipropylthiophene-1,1-dioxide
CID 129832305
CID 170853425
CID 170853425
2-Ethylhex-1-ene-1-sulfonic acid
CID 14908

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylhex-1-ene-1-sulfonic acid?
The IUPAC name of (E)-2-ethylhex-1-ene-1-sulfonic acid (CID 6433269) is (E)-2-ethylhex-1-ene-1-sulfonic acid.
What is the SMILES notation for (E)-2-ethylhex-1-ene-1-sulfonic acid?
The canonical SMILES for (E)-2-ethylhex-1-ene-1-sulfonic acid is CCCC/C(=C/S(=O)(=O)O)CC.
What is the InChIKey of (E)-2-ethylhex-1-ene-1-sulfonic acid?
The InChIKey is RDVALHTXRXRCTF-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-5-6-8(4-2)7-12(9,10)11/h7H,3-6H2,1-2H3,(H,9,10,11)/b8-7+.
What are the key properties of (E)-2-ethylhex-1-ene-1-sulfonic acid?
(E)-2-ethylhex-1-ene-1-sulfonic acid has a molecular weight of 192.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylhex-1-ene-1-sulfonic acid is sourced from PubChem (CID 6433269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).