sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate

C40H65NaO7S — CID 101308573

IUPACsodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)O/C=C/CCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C40H66O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-39(41)36-32-31-33-37(48(43,44)45)38(36)40(42)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-35H,3-28H2,1-2H3,(H,43,44,45);/q;+1/p-1/b34-29+,35-30+;
InChIKeyOJANRZAYGWBFBT-OPYIAZERSA-M
MW713.01 g/mol
LogP9.12
Rot. Bonds31

About sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate

sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308573) has the molecular formula C40H65NaO7S and a molecular weight of 713.01 g/mol. Its IUPAC name is sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate
PubChem CID101308573
Molecular FormulaC40H65NaO7S
Molecular Weight713.01 g/mol
Exact Mass712.43
IUPAC Namesodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)O/C=C/CCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C40H66O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-39(41)36-32-31-33-37(48(43,44)45)38(36)40(42)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-35H,3-28H2,1-2H3,(H,43,44,45);/q;+1/p-1/b34-29+,35-30+;
InChIKeyOJANRZAYGWBFBT-OPYIAZERSA-M
XLogP9.12
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.01
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonate
CID 101309669
2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
CID 101309582
2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
CID 101307902
2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
CID 101308958
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
sodium 2,3-bis[[(E)-octadec-3-enoxy]carbonyl]benzenesulfonate
CID 101308825
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783
calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
potassium 2,3-bis[[(E)-octadec-2-enoxy]carbonyl]benzenesulfonate
CID 101308890
calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)
CID 101309374
calcium bis(2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonate)
CID 101309910

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate (CID 101308573) is sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCCCCC/C=C/OC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)O/C=C/CCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate?
The InChIKey is OJANRZAYGWBFBT-OPYIAZERSA-M. The full InChI is InChI=1S/C40H66O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-46-39(41)36-32-31-33-37(48(43,44)45)38(36)40(42)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-35H,3-28H2,1-2H3,(H,43,44,45);/q;+1/p-1/b34-29+,35-30+;.
What are the key properties of sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate?
sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate has a molecular weight of 713.01 g/mol, XLogP of 9.12, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-bis[[(E)-hexadec-1-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).