2-(1,5-disulfopentan-3-ylidene)butanedioic acid

C9H14O10S2 — CID 87428095

IUPAC2-(1,5-disulfopentan-3-ylidene)butanedioic acid
SMILESO=C(O)CC(C(=O)O)=C(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C9H14O10S2/c10-8(11)5-7(9(12)13)6(1-3-20(14,15)16)2-4-21(17,18)19/h1-5H2,(H,10,11)(H,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyFMYYQBJVDMLLRG-UHFFFAOYSA-N
MW346.34 g/mol
LogP-0.60
Rot. Bonds9

About 2-(1,5-disulfopentan-3-ylidene)butanedioic acid

2-(1,5-disulfopentan-3-ylidene)butanedioic acid (PubChem CID 87428095) has the molecular formula C9H14O10S2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-(1,5-disulfopentan-3-ylidene)butanedioic acid.

Molecular Properties

Compound Name2-(1,5-disulfopentan-3-ylidene)butanedioic acid
PubChem CID87428095
Molecular FormulaC9H14O10S2
Molecular Weight346.34 g/mol
Exact Mass346.00
IUPAC Name2-(1,5-disulfopentan-3-ylidene)butanedioic acid
SMILESO=C(O)CC(C(=O)O)=C(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C9H14O10S2/c10-8(11)5-7(9(12)13)6(1-3-20(14,15)16)2-4-21(17,18)19/h1-5H2,(H,10,11)(H,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyFMYYQBJVDMLLRG-UHFFFAOYSA-N
XLogP-0.60
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nonan-5-ylidenebutanedioic acid
CID 54018496
2-(3-sulfopropanethioylamino)acetic acid
CID 88674574
2-(difluoromethylidene)butanedioic acid
CID 87966309
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
CID 173462339
3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
CID 89422112
5-sulfopent-2-enoic acid
CID 87392465
disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
CID 87832550
2-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid
CID 91284220
2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid
CID 123386475
2-methylidene-5-sulfopentanoic acid
CID 158153220
4-amino-3-oxobutane-1-sulfonic acid
CID 15667652
2-(carboxyamino)ethanesulfonic acid
CID 22476560

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-disulfopentan-3-ylidene)butanedioic acid?
The IUPAC name of 2-(1,5-disulfopentan-3-ylidene)butanedioic acid (CID 87428095) is 2-(1,5-disulfopentan-3-ylidene)butanedioic acid.
What is the SMILES notation for 2-(1,5-disulfopentan-3-ylidene)butanedioic acid?
The canonical SMILES for 2-(1,5-disulfopentan-3-ylidene)butanedioic acid is O=C(O)CC(C(=O)O)=C(CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 2-(1,5-disulfopentan-3-ylidene)butanedioic acid?
The InChIKey is FMYYQBJVDMLLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O10S2/c10-8(11)5-7(9(12)13)6(1-3-20(14,15)16)2-4-21(17,18)19/h1-5H2,(H,10,11)(H,12,13)(H,14,15,16)(H,17,18,19).
What are the key properties of 2-(1,5-disulfopentan-3-ylidene)butanedioic acid?
2-(1,5-disulfopentan-3-ylidene)butanedioic acid has a molecular weight of 346.34 g/mol, XLogP of -0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-disulfopentan-3-ylidene)butanedioic acid is sourced from PubChem (CID 87428095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).