sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate

C15H19NaO6S — CID 159239707

IUPACsodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
SMILESC=CC(=O)OCCCCCCOc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H20O6S.Na/c1-2-15(16)21-12-8-4-3-7-11-20-13-9-5-6-10-14(13)22(17,18)19;/h2,5-6,9-10H,1,3-4,7-8,11-12H2,(H,17,18,19);/q;+1/p-1
InChIKeyKTXRGDJJFXGMRU-UHFFFAOYSA-M
MW350.37 g/mol
LogP-0.74
Rot. Bonds10

About sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate

sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate (PubChem CID 159239707) has the molecular formula C15H19NaO6S and a molecular weight of 350.37 g/mol. Its IUPAC name is sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
PubChem CID159239707
Molecular FormulaC15H19NaO6S
Molecular Weight350.37 g/mol
Exact Mass350.08
IUPAC Namesodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
SMILESC=CC(=O)OCCCCCCOc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H20O6S.Na/c1-2-15(16)21-12-8-4-3-7-11-20-13-9-5-6-10-14(13)22(17,18)19;/h2,5-6,9-10H,1,3-4,7-8,11-12H2,(H,17,18,19);/q;+1/p-1
InChIKeyKTXRGDJJFXGMRU-UHFFFAOYSA-M
XLogP-0.74
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
CID 132514180
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
calcium bis(2-prop-2-enoxybenzenesulfonate)
CID 87177371
6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470
12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate
CID 141194405
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
3-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylic acid
CID 44820468
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
CID 147852586

Frequently Asked Questions

What is the IUPAC name of sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate?
The IUPAC name of sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate (CID 159239707) is sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate?
The canonical SMILES for sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate is C=CC(=O)OCCCCCCOc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate?
The InChIKey is KTXRGDJJFXGMRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O6S.Na/c1-2-15(16)21-12-8-4-3-7-11-20-13-9-5-6-10-14(13)22(17,18)19;/h2,5-6,9-10H,1,3-4,7-8,11-12H2,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate?
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate has a molecular weight of 350.37 g/mol, XLogP of -0.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate is sourced from PubChem (CID 159239707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).