disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate

C33H62Na2O7S — CID 139794845

IUPACdisodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
SMILESCCCCCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C33H64O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(29-31(34)35)33(32(36)37,41(38,39)40)28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h30H,3-29H2,1-2H3,(H,34,35)(H,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKeyNIWCAVVBGIQPLT-UHFFFAOYSA-L
MW648.90 g/mol
LogP1.31
Rot. Bonds31

About disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate

disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate (PubChem CID 139794845) has the molecular formula C33H62Na2O7S and a molecular weight of 648.90 g/mol. Its IUPAC name is disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate.

Molecular Properties

Compound Namedisodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
PubChem CID139794845
Molecular FormulaC33H62Na2O7S
Molecular Weight648.90 g/mol
Exact Mass648.40
IUPAC Namedisodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
SMILESCCCCCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C33H64O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(29-31(34)35)33(32(36)37,41(38,39)40)28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h30H,3-29H2,1-2H3,(H,34,35)(H,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKeyNIWCAVVBGIQPLT-UHFFFAOYSA-L
XLogP1.31
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.90
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
dipotassium;2,3-didecyl-2-sulfopentanedioate
CID 139794804
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
CID 173458760
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305

Frequently Asked Questions

What is the IUPAC name of disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate?
The IUPAC name of disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate (CID 139794845) is disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate.
What is the SMILES notation for disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate?
The canonical SMILES for disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate is CCCCCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate?
The InChIKey is NIWCAVVBGIQPLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H64O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(29-31(34)35)33(32(36)37,41(38,39)40)28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h30H,3-29H2,1-2H3,(H,34,35)(H,36,37)(H,38,39,40);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate?
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate has a molecular weight of 648.90 g/mol, XLogP of 1.31, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate is sourced from PubChem (CID 139794845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).