dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate

C38H60O3S — CID 175385369

IUPACdodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C(=C(CCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H60O3S/c1-3-5-7-9-11-13-15-17-19-27-33-37(35-29-23-21-24-30-35)38(36-31-25-22-26-32-36)42(39,40)41-34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32H,3-20,27-28,33-34H2,1-2H3
InChIKeyKGGHQAJRPPMQNW-UHFFFAOYSA-N
MW596.96 g/mol
LogP12.13
Rot. Bonds26

About dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate

dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate (PubChem CID 175385369) has the molecular formula C38H60O3S and a molecular weight of 596.96 g/mol. Its IUPAC name is dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate.

Molecular Properties

Compound Namedodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate
PubChem CID175385369
Molecular FormulaC38H60O3S
Molecular Weight596.96 g/mol
Exact Mass596.43
IUPAC Namedodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)C(=C(CCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H60O3S/c1-3-5-7-9-11-13-15-17-19-27-33-37(35-29-23-21-24-30-35)38(36-31-25-22-26-32-36)42(39,40)41-34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32H,3-20,27-28,33-34H2,1-2H3
InChIKeyKGGHQAJRPPMQNW-UHFFFAOYSA-N
XLogP12.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
CID 175540048
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
2-methoxy-3-phenylundec-2-enoic acid
CID 54315676
trisodium;dodecyl sulfate;benzoate
CID 172740114
CID 159146829
CID 159146829
CID 161209831
CID 161209831
CID 157196428
CID 157196428
10-phenyloctadec-9-en-9-amine
CID 140615449
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354

Frequently Asked Questions

What is the IUPAC name of dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate?
The IUPAC name of dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate (CID 175385369) is dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate.
What is the SMILES notation for dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate?
The canonical SMILES for dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate is CCCCCCCCCCCCOS(=O)(=O)C(=C(CCCCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate?
The InChIKey is KGGHQAJRPPMQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O3S/c1-3-5-7-9-11-13-15-17-19-27-33-37(35-29-23-21-24-30-35)38(36-31-25-22-26-32-36)42(39,40)41-34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32H,3-20,27-28,33-34H2,1-2H3.
What are the key properties of dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate?
dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate has a molecular weight of 596.96 g/mol, XLogP of 12.13, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate is sourced from PubChem (CID 175385369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).