disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate

C19H38Na2O8S2 — CID 10815387

IUPACdisodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate
SMILESCC(C)CCCC(CCCC(C)CCC[C@H](C)COS(=O)(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C19H40O8S2.2Na/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22;;/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/t17?,18-,19?;;/m0../s1
InChIKeyRKBBBJMXGMGGNE-BPNXFLFVSA-L
MW504.62 g/mol
LogP-2.00
Rot. Bonds18

About disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate

disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate (PubChem CID 10815387) has the molecular formula C19H38Na2O8S2 and a molecular weight of 504.62 g/mol. Its IUPAC name is disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate.

Molecular Properties

Compound Namedisodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate
PubChem CID10815387
Molecular FormulaC19H38Na2O8S2
Molecular Weight504.62 g/mol
Exact Mass504.18
IUPAC Namedisodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate
SMILESCC(C)CCCC(CCCC(C)CCC[C@H](C)COS(=O)(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C19H40O8S2.2Na/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22;;/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/t17?,18-,19?;;/m0../s1
InChIKeyRKBBBJMXGMGGNE-BPNXFLFVSA-L
XLogP-2.00
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 5-2.00
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;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate?
The IUPAC name of disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate (CID 10815387) is disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate.
What is the SMILES notation for disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate?
The canonical SMILES for disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate is CC(C)CCCC(CCCC(C)CCC[C@H](C)COS(=O)(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate?
The InChIKey is RKBBBJMXGMGGNE-BPNXFLFVSA-L. The full InChI is InChI=1S/C19H40O8S2.2Na/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22;;/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/t17?,18-,19?;;/m0../s1.
What are the key properties of disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate?
disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate has a molecular weight of 504.62 g/mol, XLogP of -2.00, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate is sourced from PubChem (CID 10815387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).