calcium bis(4-sulfobutanoate)

C8H14CaO10S2 — CID 87400000

IUPACcalcium bis(4-sulfobutanoate)
SMILESO=C([O-])CCCS(=O)(=O)O.O=C([O-])CCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C4H8O5S.Ca/c2*5-4(6)2-1-3-10(7,8)9;/h2*1-3H2,(H,5,6)(H,7,8,9);/q;;+2/p-2
InChIKeyCSDSFPPSEAZYPB-UHFFFAOYSA-L
MW374.40 g/mol
LogP-3.57
Rot. Bonds8

About calcium bis(4-sulfobutanoate)

calcium bis(4-sulfobutanoate) (PubChem CID 87400000) has the molecular formula C8H14CaO10S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is calcium bis(4-sulfobutanoate).

Molecular Properties

Compound Namecalcium bis(4-sulfobutanoate)
PubChem CID87400000
Molecular FormulaC8H14CaO10S2
Molecular Weight374.40 g/mol
Exact Mass373.97
IUPAC Namecalcium bis(4-sulfobutanoate)
SMILESO=C([O-])CCCS(=O)(=O)O.O=C([O-])CCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C4H8O5S.Ca/c2*5-4(6)2-1-3-10(7,8)9;/h2*1-3H2,(H,5,6)(H,7,8,9);/q;;+2/p-2
InChIKeyCSDSFPPSEAZYPB-UHFFFAOYSA-L
XLogP-3.57
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
CID 87832550
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
4-oxopentane-1-sulfonic acid
CID 58091797
calcium decanedioate
CID 11637296
lithium;hexanedioate;hydron
CID 87066964
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
potassium;2-aminoethanesulfonic acid;dodecanoate
CID 87320369
magnesium hexanedioate
CID 24074
bis(antimony(3+));tris(pentanedioate)
CID 19376891

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-sulfobutanoate)?
The IUPAC name of calcium bis(4-sulfobutanoate) (CID 87400000) is calcium bis(4-sulfobutanoate).
What is the SMILES notation for calcium bis(4-sulfobutanoate)?
The canonical SMILES for calcium bis(4-sulfobutanoate) is O=C([O-])CCCS(=O)(=O)O.O=C([O-])CCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium bis(4-sulfobutanoate)?
The InChIKey is CSDSFPPSEAZYPB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H8O5S.Ca/c2*5-4(6)2-1-3-10(7,8)9;/h2*1-3H2,(H,5,6)(H,7,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(4-sulfobutanoate)?
calcium bis(4-sulfobutanoate) has a molecular weight of 374.40 g/mol, XLogP of -3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-sulfobutanoate) is sourced from PubChem (CID 87400000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).