disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate

C15H24Na2O7S — CID 87554354

IUPACdisodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate
SMILESC=CCC(C(=O)[O-])(C(CC(CC)CCCC)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C15H26O7S.2Na/c1-4-7-8-11(6-3)10-12(13(16)17)15(9-5-2,14(18)19)23(20,21)22;;/h5,11-12H,2,4,6-10H2,1,3H3,(H,16,17)(H,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyROKLSJUAPAEJRT-UHFFFAOYSA-L
MW394.40 g/mol
LogP-6.08
Rot. Bonds12

About disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate

disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate (PubChem CID 87554354) has the molecular formula C15H24Na2O7S and a molecular weight of 394.40 g/mol. Its IUPAC name is disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate
PubChem CID87554354
Molecular FormulaC15H24Na2O7S
Molecular Weight394.40 g/mol
Exact Mass394.10
IUPAC Namedisodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate
SMILESC=CCC(C(=O)[O-])(C(CC(CC)CCCC)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C15H26O7S.2Na/c1-4-7-8-11(6-3)10-12(13(16)17)15(9-5-2,14(18)19)23(20,21)22;;/h5,11-12H,2,4,6-10H2,1,3H3,(H,16,17)(H,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyROKLSJUAPAEJRT-UHFFFAOYSA-L
XLogP-6.08
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 5-6.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disilver;2,3-bis(2-ethylhexyl)-2-sulfobutanedioate
CID 87325770
5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
CID 175565201
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
CID 22320804
4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
CID 88795386
sodium 3-(2-ethylhexylamino)-2-sulfopropanoate
CID 88789387
6-ethyldecane-4-sulfonic acid
CID 142743561
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate
CID 88732906

Frequently Asked Questions

What is the IUPAC name of disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate?
The IUPAC name of disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate (CID 87554354) is disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate.
What is the SMILES notation for disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate?
The canonical SMILES for disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate is C=CCC(C(=O)[O-])(C(CC(CC)CCCC)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate?
The InChIKey is ROKLSJUAPAEJRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H26O7S.2Na/c1-4-7-8-11(6-3)10-12(13(16)17)15(9-5-2,14(18)19)23(20,21)22;;/h5,11-12H,2,4,6-10H2,1,3H3,(H,16,17)(H,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate?
disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate has a molecular weight of 394.40 g/mol, XLogP of -6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate is sourced from PubChem (CID 87554354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).