(E)-1-hydroxynon-2-ene-1-sulfonate

C9H17O4S- — CID 100954635

IUPAC(E)-1-hydroxynon-2-ene-1-sulfonate
SMILESCCCCCC/C=C/C(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-2-3-4-5-6-7-8-9(10)14(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)/p-1/b8-7+
InChIKeyRTVOGQCQWJARFS-BQYQJAHWSA-M
MW221.30 g/mol
LogP1.38
Rot. Bonds7

About (E)-1-hydroxynon-2-ene-1-sulfonate

(E)-1-hydroxynon-2-ene-1-sulfonate (PubChem CID 100954635) has the molecular formula C9H17O4S- and a molecular weight of 221.30 g/mol. Its IUPAC name is (E)-1-hydroxynon-2-ene-1-sulfonate.

Molecular Properties

Compound Name(E)-1-hydroxynon-2-ene-1-sulfonate
PubChem CID100954635
Molecular FormulaC9H17O4S-
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name(E)-1-hydroxynon-2-ene-1-sulfonate
SMILESCCCCCC/C=C/C(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-2-3-4-5-6-7-8-9(10)14(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)/p-1/b8-7+
InChIKeyRTVOGQCQWJARFS-BQYQJAHWSA-M
XLogP1.38
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-Octadiene-1-sulfonic acid, 1-hydroxy-3,7-dimethyl-, sodium salt (1:1)
CID 74083975
sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate
CID 23667473
1-Hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
CID 74039871
(2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
CID 24797626
6-Hydroxyhex-4-ene-1-sulfonic acid
CID 57057452
Methyl 15-hydroxynonadec-13-ene-1-sulfonate
CID 86215508
methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate
CID 87948214
(E)-6-hydroxyhex-4-ene-1-sulfonic acid
CID 88427032
(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
CID 89308595
sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
CID 140603450
(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
CID 151449902
Tridec-2-en-1-ol;tridec-2-enyl methanesulfonate
CID 160216536

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxynon-2-ene-1-sulfonate?
The IUPAC name of (E)-1-hydroxynon-2-ene-1-sulfonate (CID 100954635) is (E)-1-hydroxynon-2-ene-1-sulfonate.
What is the SMILES notation for (E)-1-hydroxynon-2-ene-1-sulfonate?
The canonical SMILES for (E)-1-hydroxynon-2-ene-1-sulfonate is CCCCCC/C=C/C(O)S(=O)(=O)[O-].
What is the InChIKey of (E)-1-hydroxynon-2-ene-1-sulfonate?
The InChIKey is RTVOGQCQWJARFS-BQYQJAHWSA-M. The full InChI is InChI=1S/C9H18O4S/c1-2-3-4-5-6-7-8-9(10)14(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)/p-1/b8-7+.
What are the key properties of (E)-1-hydroxynon-2-ene-1-sulfonate?
(E)-1-hydroxynon-2-ene-1-sulfonate has a molecular weight of 221.30 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxynon-2-ene-1-sulfonate is sourced from PubChem (CID 100954635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).