disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate

C20H40Na2O8S2 — CID 10481736

IUPACdisodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate
SMILESCC(C)CCCC(CCCC(C)CCCC(C)CCOS(=O)(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H42O8S2.2Na/c1-17(2)8-5-12-20(16-28-30(24,25)26)13-7-11-18(3)9-6-10-19(4)14-15-27-29(21,22)23;;/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyDSFXFAVFISJFNZ-UHFFFAOYSA-L
MW518.65 g/mol
LogP-1.61
Rot. Bonds19

About disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate

disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate (PubChem CID 10481736) has the molecular formula C20H40Na2O8S2 and a molecular weight of 518.65 g/mol. Its IUPAC name is disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate.

Molecular Properties

Compound Namedisodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate
PubChem CID10481736
Molecular FormulaC20H40Na2O8S2
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Namedisodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate
SMILESCC(C)CCCC(CCCC(C)CCCC(C)CCOS(=O)(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H42O8S2.2Na/c1-17(2)8-5-12-20(16-28-30(24,25)26)13-7-11-18(3)9-6-10-19(4)14-15-27-29(21,22)23;;/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyDSFXFAVFISJFNZ-UHFFFAOYSA-L
XLogP-1.61
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate?
The IUPAC name of disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate (CID 10481736) is disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate.
What is the SMILES notation for disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate?
The canonical SMILES for disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate is CC(C)CCCC(CCCC(C)CCCC(C)CCOS(=O)(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate?
The InChIKey is DSFXFAVFISJFNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42O8S2.2Na/c1-17(2)8-5-12-20(16-28-30(24,25)26)13-7-11-18(3)9-6-10-19(4)14-15-27-29(21,22)23;;/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate?
disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate has a molecular weight of 518.65 g/mol, XLogP of -1.61, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[6,10-dimethyl-2-(4-methylpentyl)-12-sulfonatooxydodecyl] sulfate is sourced from PubChem (CID 10481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).