4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate

C34H59O3S- — CID 20839745

IUPAC4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCc1cc(CCCCCCCCCC)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C34H60O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33-31-32(29-30-34(33)38(35,36)37)27-25-23-21-12-10-8-6-4-2/h15-16,29-31H,3-14,17-28H2,1-2H3,(H,35,36,37)/p-1/b16-15-
InChIKeyOXNNMJJFLMGBIA-NXVVXOECSA-M
MW547.91 g/mol
LogP10.85
Rot. Bonds26

About 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate

4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate (PubChem CID 20839745) has the molecular formula C34H59O3S- and a molecular weight of 547.91 g/mol. Its IUPAC name is 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate.

Molecular Properties

Compound Name4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate
PubChem CID20839745
Molecular FormulaC34H59O3S-
Molecular Weight547.91 g/mol
Exact Mass547.42
IUPAC Name4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCc1cc(CCCCCCCCCC)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C34H60O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33-31-32(29-30-34(33)38(35,36)37)27-25-23-21-12-10-8-6-4-2/h15-16,29-31H,3-14,17-28H2,1-2H3,(H,35,36,37)/p-1/b16-15-
InChIKeyOXNNMJJFLMGBIA-NXVVXOECSA-M
XLogP10.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
potassium 3,7-di(undecyl)naphthalene-2-sulfonate
CID 101324082
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202
potassium 3,7-diheptylnaphthalene-2-sulfonate
CID 101323998
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
CID 101319732
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187

Frequently Asked Questions

What is the IUPAC name of 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate?
The IUPAC name of 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate (CID 20839745) is 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate.
What is the SMILES notation for 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate?
The canonical SMILES for 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate is CCCCCCCC/C=C\CCCCCCCCc1cc(CCCCCCCCCC)ccc1S(=O)(=O)[O-].
What is the InChIKey of 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate?
The InChIKey is OXNNMJJFLMGBIA-NXVVXOECSA-M. The full InChI is InChI=1S/C34H60O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33-31-32(29-30-34(33)38(35,36)37)27-25-23-21-12-10-8-6-4-2/h15-16,29-31H,3-14,17-28H2,1-2H3,(H,35,36,37)/p-1/b16-15-.
What are the key properties of 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate?
4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate has a molecular weight of 547.91 g/mol, XLogP of 10.85, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-2-[(Z)-octadec-9-enyl]benzenesulfonate is sourced from PubChem (CID 20839745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).