disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate

C19H34Na2O8S — CID 89051581

IUPACdisodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
SMILESCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)OC(O)CC.[Na+].[Na+]
InChIInChI=1S/C19H36O8S.2Na/c1-3-5-6-7-8-9-10-11-12-13-14-19(18(23)24,15-16(20)21)28(25,26)27-17(22)4-2;;/h17,22H,3-15H2,1-2H3,(H,20,21)(H,23,24);;/q;2*+1/p-2
InChIKeyIQEHGINOYYCAEO-UHFFFAOYSA-L
MW468.52 g/mol
LogP-4.99
Rot. Bonds18

About disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate

disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate (PubChem CID 89051581) has the molecular formula C19H34Na2O8S and a molecular weight of 468.52 g/mol. Its IUPAC name is disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate.

Molecular Properties

Compound Namedisodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
PubChem CID89051581
Molecular FormulaC19H34Na2O8S
Molecular Weight468.52 g/mol
Exact Mass468.18
IUPAC Namedisodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
SMILESCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)OC(O)CC.[Na+].[Na+]
InChIInChI=1S/C19H36O8S.2Na/c1-3-5-6-7-8-9-10-11-12-13-14-19(18(23)24,15-16(20)21)28(25,26)27-17(22)4-2;;/h17,22H,3-15H2,1-2H3,(H,20,21)(H,23,24);;/q;2*+1/p-2
InChIKeyIQEHGINOYYCAEO-UHFFFAOYSA-L
XLogP-4.99
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 5-4.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
disodium;2-(2-amino-2-oxoethyl)-2-sulfonatotetradecanoate
CID 88626398
disodium;2-dodecyl-2-phosphobutanedioate
CID 139629234
sodium 3-octyl-3-sulfooxycarbonylundecanoate
CID 87157705
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364

Frequently Asked Questions

What is the IUPAC name of disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate?
The IUPAC name of disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate (CID 89051581) is disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate.
What is the SMILES notation for disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate?
The canonical SMILES for disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate is CCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)OC(O)CC.[Na+].[Na+].
What is the InChIKey of disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate?
The InChIKey is IQEHGINOYYCAEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H36O8S.2Na/c1-3-5-6-7-8-9-10-11-12-13-14-19(18(23)24,15-16(20)21)28(25,26)27-17(22)4-2;;/h17,22H,3-15H2,1-2H3,(H,20,21)(H,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate?
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate has a molecular weight of 468.52 g/mol, XLogP of -4.99, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate is sourced from PubChem (CID 89051581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).