disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate

C22H40Na2O7S — CID 139649859

IUPACdisodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate
SMILESCCCCC(CCCC)C(C(=O)[O-])(C(CCCC)CCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C22H42O7S.2Na/c1-5-9-13-17(14-10-6-2)22(21(25)26,19(20(23)24)30(27,28)29)18(15-11-7-3)16-12-8-4;;/h17-19H,5-16H2,1-4H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyGYSZJXMHKPFNCL-UHFFFAOYSA-L
MW494.60 g/mol
LogP-3.27
Rot. Bonds18

About disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate

disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate (PubChem CID 139649859) has the molecular formula C22H40Na2O7S and a molecular weight of 494.60 g/mol. Its IUPAC name is disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate
PubChem CID139649859
Molecular FormulaC22H40Na2O7S
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Namedisodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate
SMILESCCCCC(CCCC)C(C(=O)[O-])(C(CCCC)CCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C22H42O7S.2Na/c1-5-9-13-17(14-10-6-2)22(21(25)26,19(20(23)24)30(27,28)29)18(15-11-7-3)16-12-8-4;;/h17-19H,5-16H2,1-4H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyGYSZJXMHKPFNCL-UHFFFAOYSA-L
XLogP-3.27
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
CID 22320804
sodium 2-sulfododecanoate
CID 23687743
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
2-sulfohexanoic acid
CID 71380963

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate?
The IUPAC name of disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate (CID 139649859) is disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate is CCCCC(CCCC)C(C(=O)[O-])(C(CCCC)CCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate?
The InChIKey is GYSZJXMHKPFNCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H42O7S.2Na/c1-5-9-13-17(14-10-6-2)22(21(25)26,19(20(23)24)30(27,28)29)18(15-11-7-3)16-12-8-4;;/h17-19H,5-16H2,1-4H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate?
disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate has a molecular weight of 494.60 g/mol, XLogP of -3.27, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate is sourced from PubChem (CID 139649859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).