2-octyl-2-prop-2-enoxysulfonylbutanedioic acid

C15H26O7S — CID 87552861

IUPAC2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
SMILESC=CCOS(=O)(=O)C(CCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26O7S/c1-3-5-6-7-8-9-10-15(14(18)19,12-13(16)17)23(20,21)22-11-4-2/h4H,2-3,5-12H2,1H3,(H,16,17)(H,18,19)
InChIKeyPEEXWAASHZYORY-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.57
Rot. Bonds14

About 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid

2-octyl-2-prop-2-enoxysulfonylbutanedioic acid (PubChem CID 87552861) has the molecular formula C15H26O7S and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid.

Molecular Properties

Compound Name2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
PubChem CID87552861
Molecular FormulaC15H26O7S
Molecular Weight350.43 g/mol
Exact Mass350.14
IUPAC Name2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
SMILESC=CCOS(=O)(=O)C(CCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26O7S/c1-3-5-6-7-8-9-10-15(14(18)19,12-13(16)17)23(20,21)22-11-4-2/h4H,2-3,5-12H2,1H3,(H,16,17)(H,18,19)
InChIKeyPEEXWAASHZYORY-UHFFFAOYSA-N
XLogP2.57
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-decyl-2-sulfobutanedioic acid
CID 19078855
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
2-octyl-2-sulfopentanedioic acid
CID 22413088
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
2,2-di(pentadecyl)butanedioic acid
CID 88541002
3,3-di(tridecyl)pentanedioic acid
CID 141126442
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
2,2-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211687

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid?
The IUPAC name of 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid (CID 87552861) is 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid.
What is the SMILES notation for 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid?
The canonical SMILES for 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid is C=CCOS(=O)(=O)C(CCCCCCCC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid?
The InChIKey is PEEXWAASHZYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7S/c1-3-5-6-7-8-9-10-15(14(18)19,12-13(16)17)23(20,21)22-11-4-2/h4H,2-3,5-12H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid?
2-octyl-2-prop-2-enoxysulfonylbutanedioic acid has a molecular weight of 350.43 g/mol, XLogP of 2.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-prop-2-enoxysulfonylbutanedioic acid is sourced from PubChem (CID 87552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).