disodium;2,2-dihexyl-3-sulfobutanedioate

C16H28Na2O7S — CID 87113414

IUPACdisodium;2,2-dihexyl-3-sulfobutanedioate
SMILESCCCCCCC(CCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H30O7S.2Na/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyRZMWTGFSAMRLQH-UHFFFAOYSA-L
MW410.44 g/mol
LogP-5.32
Rot. Bonds14

About disodium;2,2-dihexyl-3-sulfobutanedioate

disodium;2,2-dihexyl-3-sulfobutanedioate (PubChem CID 87113414) has the molecular formula C16H28Na2O7S and a molecular weight of 410.44 g/mol. Its IUPAC name is disodium;2,2-dihexyl-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2-dihexyl-3-sulfobutanedioate
PubChem CID87113414
Molecular FormulaC16H28Na2O7S
Molecular Weight410.44 g/mol
Exact Mass410.14
IUPAC Namedisodium;2,2-dihexyl-3-sulfobutanedioate
SMILESCCCCCCC(CCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H30O7S.2Na/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyRZMWTGFSAMRLQH-UHFFFAOYSA-L
XLogP-5.32
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 5-5.32
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;2,2-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-didodecyl-3-sulfonatobutanedioate
CID 172838495
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 140573022
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
CID 151900782

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-dihexyl-3-sulfobutanedioate?
The IUPAC name of disodium;2,2-dihexyl-3-sulfobutanedioate (CID 87113414) is disodium;2,2-dihexyl-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2-dihexyl-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2-dihexyl-3-sulfobutanedioate is CCCCCCC(CCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-dihexyl-3-sulfobutanedioate?
The InChIKey is RZMWTGFSAMRLQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O7S.2Na/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-dihexyl-3-sulfobutanedioate?
disodium;2,2-dihexyl-3-sulfobutanedioate has a molecular weight of 410.44 g/mol, XLogP of -5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-dihexyl-3-sulfobutanedioate is sourced from PubChem (CID 87113414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).