sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate

C38H61NaO7S — CID 101308489

IUPACsodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C38H62O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-44-37(39)35-30-29-34(46(41,42)43)33-36(35)38(40)45-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-33H,3-26H2,1-2H3,(H,41,42,43);/q;+1/p-1/b31-27+,32-28+;
InChIKeyJZIAGDIBNJJNGO-ZSCWDTTLSA-M
MW684.96 g/mol
LogP8.34
Rot. Bonds29

About sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate

sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate (PubChem CID 101308489) has the molecular formula C38H61NaO7S and a molecular weight of 684.96 g/mol. Its IUPAC name is sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate
PubChem CID101308489
Molecular FormulaC38H61NaO7S
Molecular Weight684.96 g/mol
Exact Mass684.40
IUPAC Namesodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate
SMILESCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C38H62O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-44-37(39)35-30-29-34(46(41,42)43)33-36(35)38(40)45-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-33H,3-26H2,1-2H3,(H,41,42,43);/q;+1/p-1/b31-27+,32-28+;
InChIKeyJZIAGDIBNJJNGO-ZSCWDTTLSA-M
XLogP8.34
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.96
LogP ≤ 58.34
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

sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate
CID 101309803
calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)
CID 101308805
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
potassium 3,4-bis[[(E)-pentadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308534
calcium bis(3,4-bis[[(E)-dodec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308253
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
potassium 3,4-bis[[(E)-docos-13-enoxy]carbonyl]benzenesulfonate
CID 101309530
sodium 3,4-bis[[(E)-tetracos-19-enoxy]carbonyl]benzenesulfonate
CID 101309839
potassium 3,4-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonate
CID 101309056

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate?
The IUPAC name of sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate (CID 101308489) is sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate?
The canonical SMILES for sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate is CCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate?
The InChIKey is JZIAGDIBNJJNGO-ZSCWDTTLSA-M. The full InChI is InChI=1S/C38H62O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-44-37(39)35-30-29-34(46(41,42)43)33-36(35)38(40)45-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-33H,3-26H2,1-2H3,(H,41,42,43);/q;+1/p-1/b31-27+,32-28+;.
What are the key properties of sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate?
sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate has a molecular weight of 684.96 g/mol, XLogP of 8.34, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate is sourced from PubChem (CID 101308489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).