4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate

C30H62O9S2 — CID 139917447

IUPAC4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate
SMILESCCCCCCCCCCC(CCCOS(=O)(=O)OS(=O)(=O)OCCCC(CCCCCCCCCC)OC)OC
InChIInChI=1S/C30H62O9S2/c1-5-7-9-11-13-15-17-19-23-29(35-3)25-21-27-37-40(31,32)39-41(33,34)38-28-22-26-30(36-4)24-20-18-16-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyGJASQMFHPBIYLL-UHFFFAOYSA-N
MW630.95 g/mol
LogP8.18
Rot. Bonds32

About 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate

4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate (PubChem CID 139917447) has the molecular formula C30H62O9S2 and a molecular weight of 630.95 g/mol. Its IUPAC name is 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate.

Molecular Properties

Compound Name4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate
PubChem CID139917447
Molecular FormulaC30H62O9S2
Molecular Weight630.95 g/mol
Exact Mass630.38
IUPAC Name4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate
SMILESCCCCCCCCCCC(CCCOS(=O)(=O)OS(=O)(=O)OCCCC(CCCCCCCCCC)OC)OC
InChIInChI=1S/C30H62O9S2/c1-5-7-9-11-13-15-17-19-23-29(35-3)25-21-27-37-40(31,32)39-41(33,34)38-28-22-26-30(36-4)24-20-18-16-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyGJASQMFHPBIYLL-UHFFFAOYSA-N
XLogP8.18
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate?
The IUPAC name of 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate (CID 139917447) is 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate.
What is the SMILES notation for 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate?
The canonical SMILES for 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate is CCCCCCCCCCC(CCCOS(=O)(=O)OS(=O)(=O)OCCCC(CCCCCCCCCC)OC)OC.
What is the InChIKey of 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate?
The InChIKey is GJASQMFHPBIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O9S2/c1-5-7-9-11-13-15-17-19-23-29(35-3)25-21-27-37-40(31,32)39-41(33,34)38-28-22-26-30(36-4)24-20-18-16-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3.
What are the key properties of 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate?
4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate has a molecular weight of 630.95 g/mol, XLogP of 8.18, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate is sourced from PubChem (CID 139917447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).