sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate

C12H23NaO5S — CID 140695310

IUPACsodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate
SMILESC/C(=C\CCC(O)S(=O)(=O)[O-])CCCC(C)(C)O.[Na+]
InChIInChI=1S/C12H24O5S.Na/c1-10(7-5-9-12(2,3)14)6-4-8-11(13)18(15,16)17;/h6,11,13-14H,4-5,7-9H2,1-3H3,(H,15,16,17);/q;+1/p-1/b10-6+;
InChIKeyJAHZFMGJDWWSNJ-AAGWESIMSA-M
MW302.37 g/mol
LogP-1.48
Rot. Bonds8

About sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate

sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate (PubChem CID 140695310) has the molecular formula C12H23NaO5S and a molecular weight of 302.37 g/mol. Its IUPAC name is sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate
PubChem CID140695310
Molecular FormulaC12H23NaO5S
Molecular Weight302.37 g/mol
Exact Mass302.12
IUPAC Namesodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate
SMILESC/C(=C\CCC(O)S(=O)(=O)[O-])CCCC(C)(C)O.[Na+]
InChIInChI=1S/C12H24O5S.Na/c1-10(7-5-9-12(2,3)14)6-4-8-11(13)18(15,16)17;/h6,11,13-14H,4-5,7-9H2,1-3H3,(H,15,16,17);/q;+1/p-1/b10-6+;
InChIKeyJAHZFMGJDWWSNJ-AAGWESIMSA-M
XLogP-1.48
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Octene-1-sulfonic acid, 1-hydroxy-3,7-dimethyl-, sodium salt (1:1)
CID 23695312
1-Hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
CID 103392
CID 170844802
CID 170844802
(E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonic acid
CID 117748625
6-Hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid
CID 163786127
Sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
CID 175357894
1-Hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid
CID 15624653
5-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-2-methylpentane-2,3-diol
CID 21762573
1-Hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate
CID 23268136
Sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate
CID 24797537
1-Hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonic acid
CID 24797538
Sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate
CID 24797634

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate?
The IUPAC name of sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate (CID 140695310) is sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate?
The canonical SMILES for sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate is C/C(=C\CCC(O)S(=O)(=O)[O-])CCCC(C)(C)O.[Na+].
What is the InChIKey of sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate?
The InChIKey is JAHZFMGJDWWSNJ-AAGWESIMSA-M. The full InChI is InChI=1S/C12H24O5S.Na/c1-10(7-5-9-12(2,3)14)6-4-8-11(13)18(15,16)17;/h6,11,13-14H,4-5,7-9H2,1-3H3,(H,15,16,17);/q;+1/p-1/b10-6+;.
What are the key properties of sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate?
sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate has a molecular weight of 302.37 g/mol, XLogP of -1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate is sourced from PubChem (CID 140695310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).