sodium 2-(3-sulfopropylidene)octanoate

C11H19NaO5S — CID 173461864

IUPACsodium 2-(3-sulfopropylidene)octanoate
SMILESCCCCCCC(=CCCS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H20O5S.Na/c1-2-3-4-5-7-10(11(12)13)8-6-9-17(14,15)16;/h8H,2-7,9H2,1H3,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyAZTYLJQVMFVFRK-UHFFFAOYSA-M
MW286.32 g/mol
LogP-2.09
Rot. Bonds9

About sodium 2-(3-sulfopropylidene)octanoate

sodium 2-(3-sulfopropylidene)octanoate (PubChem CID 173461864) has the molecular formula C11H19NaO5S and a molecular weight of 286.32 g/mol. Its IUPAC name is sodium 2-(3-sulfopropylidene)octanoate.

Molecular Properties

Compound Namesodium 2-(3-sulfopropylidene)octanoate
PubChem CID173461864
Molecular FormulaC11H19NaO5S
Molecular Weight286.32 g/mol
Exact Mass286.09
IUPAC Namesodium 2-(3-sulfopropylidene)octanoate
SMILESCCCCCCC(=CCCS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H20O5S.Na/c1-2-3-4-5-7-10(11(12)13)8-6-9-17(14,15)16;/h8H,2-7,9H2,1H3,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyAZTYLJQVMFVFRK-UHFFFAOYSA-M
XLogP-2.09
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate
CID 139762164
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962
potassium;2-aminoethanesulfonic acid;dodecanoate
CID 87320369
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
azanium 11,11-diethyl-2-octyltridec-2-enoate
CID 141205951
disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
CID 158787847
tetradec-3-ene-1-sulfonic acid
CID 54404053
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-sulfopropylidene)octanoate?
The IUPAC name of sodium 2-(3-sulfopropylidene)octanoate (CID 173461864) is sodium 2-(3-sulfopropylidene)octanoate.
What is the SMILES notation for sodium 2-(3-sulfopropylidene)octanoate?
The canonical SMILES for sodium 2-(3-sulfopropylidene)octanoate is CCCCCCC(=CCCS(=O)(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(3-sulfopropylidene)octanoate?
The InChIKey is AZTYLJQVMFVFRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O5S.Na/c1-2-3-4-5-7-10(11(12)13)8-6-9-17(14,15)16;/h8H,2-7,9H2,1H3,(H,12,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(3-sulfopropylidene)octanoate?
sodium 2-(3-sulfopropylidene)octanoate has a molecular weight of 286.32 g/mol, XLogP of -2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-sulfopropylidene)octanoate is sourced from PubChem (CID 173461864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).