2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid

C21H38O7S — CID 173462339

IUPAC2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)=C(CCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C21H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20(22)23)19(21(24)25)16-13-14-17-29(26,27)28/h2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27,28)
InChIKeyXZTVPNHBTBKCKQ-UHFFFAOYSA-N
MW434.60 g/mol
LogP5.21
Rot. Bonds19

About 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid

2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid (PubChem CID 173462339) has the molecular formula C21H38O7S and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
PubChem CID173462339
Molecular FormulaC21H38O7S
Molecular Weight434.60 g/mol
Exact Mass434.23
IUPAC Name2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)=C(CCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C21H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20(22)23)19(21(24)25)16-13-14-17-29(26,27)28/h2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27,28)
InChIKeyXZTVPNHBTBKCKQ-UHFFFAOYSA-N
XLogP5.21
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.21
H-Bond Donors ≤ 53
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

(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid?
The IUPAC name of 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid (CID 173462339) is 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid.
What is the SMILES notation for 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid?
The canonical SMILES for 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid is CCCCCCCCCCCCCC(C(=O)O)=C(CCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid?
The InChIKey is XZTVPNHBTBKCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20(22)23)19(21(24)25)16-13-14-17-29(26,27)28/h2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27,28).
What are the key properties of 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid?
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid has a molecular weight of 434.60 g/mol, XLogP of 5.21, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid is sourced from PubChem (CID 173462339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).