trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate

C20H35Na3O7S — CID 22320804

IUPACtrisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
SMILESCCCCC(CC)CC(CC(CC)CCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H38O7S.3Na/c1-5-9-11-15(7-3)13-20(19(23)24,14-16(8-4)12-10-6-2)17(18(21)22)28(25,26)27;;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);;;/q;3*+1/p-3
InChIKeyHOCHJWBNDOKTEV-UHFFFAOYSA-K
MW488.53 g/mol
LogP-7.39
Rot. Bonds16

About trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate

trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate (PubChem CID 22320804) has the molecular formula C20H35Na3O7S and a molecular weight of 488.53 g/mol. Its IUPAC name is trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate.

Molecular Properties

Compound Nametrisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
PubChem CID22320804
Molecular FormulaC20H35Na3O7S
Molecular Weight488.53 g/mol
Exact Mass488.18
IUPAC Nametrisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
SMILESCCCCC(CC)CC(CC(CC)CCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H38O7S.3Na/c1-5-9-11-15(7-3)13-20(19(23)24,14-16(8-4)12-10-6-2)17(18(21)22)28(25,26)27;;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);;;/q;3*+1/p-3
InChIKeyHOCHJWBNDOKTEV-UHFFFAOYSA-K
XLogP-7.39
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 5-7.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
disilver;2,3-bis(2-ethylhexyl)-2-sulfobutanedioate
CID 87325770
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate
CID 139649859
disodium;2,2-bis(2-ethylhexyl)decanedioate
CID 129218641
disilver;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
CID 11124216
sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate
CID 88512777
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779

Frequently Asked Questions

What is the IUPAC name of trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate?
The IUPAC name of trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate (CID 22320804) is trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate.
What is the SMILES notation for trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate?
The canonical SMILES for trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate is CCCCC(CC)CC(CC(CC)CCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate?
The InChIKey is HOCHJWBNDOKTEV-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H38O7S.3Na/c1-5-9-11-15(7-3)13-20(19(23)24,14-16(8-4)12-10-6-2)17(18(21)22)28(25,26)27;;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);;;/q;3*+1/p-3.
What are the key properties of trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate?
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate has a molecular weight of 488.53 g/mol, XLogP of -7.39, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate is sourced from PubChem (CID 22320804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).