bis(7-methyldodecyl) sulfate

C26H54O4S — CID 140502369

IUPACbis(7-methyldodecyl) sulfate
SMILESCCCCCC(C)CCCCCCOS(=O)(=O)OCCCCCCC(C)CCCCC
InChIInChI=1S/C26H54O4S/c1-5-7-13-19-25(3)21-15-9-11-17-23-29-31(27,28)30-24-18-12-10-16-22-26(4)20-14-8-6-2/h25-26H,5-24H2,1-4H3
InChIKeyXUTGEWQQQUMBRO-UHFFFAOYSA-N
MW462.78 g/mol
LogP8.60
Rot. Bonds24

About bis(7-methyldodecyl) sulfate

bis(7-methyldodecyl) sulfate (PubChem CID 140502369) has the molecular formula C26H54O4S and a molecular weight of 462.78 g/mol. Its IUPAC name is bis(7-methyldodecyl) sulfate.

Molecular Properties

Compound Namebis(7-methyldodecyl) sulfate
PubChem CID140502369
Molecular FormulaC26H54O4S
Molecular Weight462.78 g/mol
Exact Mass462.37
IUPAC Namebis(7-methyldodecyl) sulfate
SMILESCCCCCC(C)CCCCCCOS(=O)(=O)OCCCCCCC(C)CCCCC
InChIInChI=1S/C26H54O4S/c1-5-7-13-19-25(3)21-15-9-11-17-23-29-31(27,28)30-24-18-12-10-16-22-26(4)20-14-8-6-2/h25-26H,5-24H2,1-4H3
InChIKeyXUTGEWQQQUMBRO-UHFFFAOYSA-N
XLogP8.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
bis(2,9-dimethylpentadecyl) sulfate
CID 87858642
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
sodium 4-methyldodecyl sulfate
CID 58340697
ethyl octyl sulfate
CID 22483719
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
2,2-dihydroxyethyl dodecyl sulfate
CID 57133153

Frequently Asked Questions

What is the IUPAC name of bis(7-methyldodecyl) sulfate?
The IUPAC name of bis(7-methyldodecyl) sulfate (CID 140502369) is bis(7-methyldodecyl) sulfate.
What is the SMILES notation for bis(7-methyldodecyl) sulfate?
The canonical SMILES for bis(7-methyldodecyl) sulfate is CCCCCC(C)CCCCCCOS(=O)(=O)OCCCCCCC(C)CCCCC.
What is the InChIKey of bis(7-methyldodecyl) sulfate?
The InChIKey is XUTGEWQQQUMBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4S/c1-5-7-13-19-25(3)21-15-9-11-17-23-29-31(27,28)30-24-18-12-10-16-22-26(4)20-14-8-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of bis(7-methyldodecyl) sulfate?
bis(7-methyldodecyl) sulfate has a molecular weight of 462.78 g/mol, XLogP of 8.60, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyldodecyl) sulfate is sourced from PubChem (CID 140502369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).