hexadecyl 2-benzylsulfanylethanesulfonate

C25H44O3S2 — CID 175115308

IUPAChexadecyl 2-benzylsulfanylethanesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)CCSCc1ccccc1
InChIInChI=1S/C25H44O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-30(26,27)23-22-29-24-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24H2,1H3
InChIKeyHIJCPRTUFACLFG-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.75
Rot. Bonds21

About hexadecyl 2-benzylsulfanylethanesulfonate

hexadecyl 2-benzylsulfanylethanesulfonate (PubChem CID 175115308) has the molecular formula C25H44O3S2 and a molecular weight of 456.76 g/mol. Its IUPAC name is hexadecyl 2-benzylsulfanylethanesulfonate.

Molecular Properties

Compound Namehexadecyl 2-benzylsulfanylethanesulfonate
PubChem CID175115308
Molecular FormulaC25H44O3S2
Molecular Weight456.76 g/mol
Exact Mass456.27
IUPAC Namehexadecyl 2-benzylsulfanylethanesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)CCSCc1ccccc1
InChIInChI=1S/C25H44O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-30(26,27)23-22-29-24-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24H2,1H3
InChIKeyHIJCPRTUFACLFG-UHFFFAOYSA-N
XLogP7.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl tridecyl sulfate
CID 169195796
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
hexylsulfonylsulfanylmethylbenzene
CID 21134927
azane;henicosyl dodecane-1-sulfonate
CID 175159978
CID 87587825
CID 87587825
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 161209831
CID 161209831
CID 159146829
CID 159146829

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-benzylsulfanylethanesulfonate?
The IUPAC name of hexadecyl 2-benzylsulfanylethanesulfonate (CID 175115308) is hexadecyl 2-benzylsulfanylethanesulfonate.
What is the SMILES notation for hexadecyl 2-benzylsulfanylethanesulfonate?
The canonical SMILES for hexadecyl 2-benzylsulfanylethanesulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)CCSCc1ccccc1.
What is the InChIKey of hexadecyl 2-benzylsulfanylethanesulfonate?
The InChIKey is HIJCPRTUFACLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-30(26,27)23-22-29-24-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24H2,1H3.
What are the key properties of hexadecyl 2-benzylsulfanylethanesulfonate?
hexadecyl 2-benzylsulfanylethanesulfonate has a molecular weight of 456.76 g/mol, XLogP of 7.75, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-benzylsulfanylethanesulfonate is sourced from PubChem (CID 175115308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).