bis(2,9-dimethylpentadecyl) sulfate

C34H70O4S — CID 87858642

IUPACbis(2,9-dimethylpentadecyl) sulfate
SMILESCCCCCCC(C)CCCCCCC(C)COS(=O)(=O)OCC(C)CCCCCCC(C)CCCCCC
InChIInChI=1S/C34H70O4S/c1-7-9-11-17-23-31(3)25-19-13-15-21-27-33(5)29-37-39(35,36)38-30-34(6)28-22-16-14-20-26-32(4)24-18-12-10-8-2/h31-34H,7-30H2,1-6H3
InChIKeyBIVPMMYAUPVVMF-UHFFFAOYSA-N
MW575.00 g/mol
LogP11.43
Rot. Bonds30

About bis(2,9-dimethylpentadecyl) sulfate

bis(2,9-dimethylpentadecyl) sulfate (PubChem CID 87858642) has the molecular formula C34H70O4S and a molecular weight of 575.00 g/mol. Its IUPAC name is bis(2,9-dimethylpentadecyl) sulfate.

Molecular Properties

Compound Namebis(2,9-dimethylpentadecyl) sulfate
PubChem CID87858642
Molecular FormulaC34H70O4S
Molecular Weight575.00 g/mol
Exact Mass574.50
IUPAC Namebis(2,9-dimethylpentadecyl) sulfate
SMILESCCCCCCC(C)CCCCCCC(C)COS(=O)(=O)OCC(C)CCCCCCC(C)CCCCCC
InChIInChI=1S/C34H70O4S/c1-7-9-11-17-23-31(3)25-19-13-15-21-27-33(5)29-37-39(35,36)38-30-34(6)28-22-16-14-20-26-32(4)24-18-12-10-8-2/h31-34H,7-30H2,1-6H3
InChIKeyBIVPMMYAUPVVMF-UHFFFAOYSA-N
XLogP11.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 511.43
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

bis(7-methyldodecyl) sulfate
CID 140502369
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
6-methyloctacosane
CID 22223942
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of bis(2,9-dimethylpentadecyl) sulfate?
The IUPAC name of bis(2,9-dimethylpentadecyl) sulfate (CID 87858642) is bis(2,9-dimethylpentadecyl) sulfate.
What is the SMILES notation for bis(2,9-dimethylpentadecyl) sulfate?
The canonical SMILES for bis(2,9-dimethylpentadecyl) sulfate is CCCCCCC(C)CCCCCCC(C)COS(=O)(=O)OCC(C)CCCCCCC(C)CCCCCC.
What is the InChIKey of bis(2,9-dimethylpentadecyl) sulfate?
The InChIKey is BIVPMMYAUPVVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O4S/c1-7-9-11-17-23-31(3)25-19-13-15-21-27-33(5)29-37-39(35,36)38-30-34(6)28-22-16-14-20-26-32(4)24-18-12-10-8-2/h31-34H,7-30H2,1-6H3.
What are the key properties of bis(2,9-dimethylpentadecyl) sulfate?
bis(2,9-dimethylpentadecyl) sulfate has a molecular weight of 575.00 g/mol, XLogP of 11.43, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-dimethylpentadecyl) sulfate is sourced from PubChem (CID 87858642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).