2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid

C42H70O7S — CID 101308696

IUPAC2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OC/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C42H70O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48-41(43)38-34-33-35-39(50(45,46)47)40(38)42(44)49-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-35H,3-28,36-37H2,1-2H3,(H,45,46,47)/b31-29+,32-30+
InChIKeyKCVOISYHQWTQPZ-JWTBXLROSA-N
MW719.08 g/mol
LogP12.54
Rot. Bonds33

About 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid

2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid (PubChem CID 101308696) has the molecular formula C42H70O7S and a molecular weight of 719.08 g/mol. Its IUPAC name is 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
PubChem CID101308696
Molecular FormulaC42H70O7S
Molecular Weight719.08 g/mol
Exact Mass718.48
IUPAC Name2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OC/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C42H70O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48-41(43)38-34-33-35-39(50(45,46)47)40(38)42(44)49-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-35H,3-28,36-37H2,1-2H3,(H,45,46,47)/b31-29+,32-30+
InChIKeyKCVOISYHQWTQPZ-JWTBXLROSA-N
XLogP12.54
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.08
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
CID 101309788
2,3-bis[[(E)-tetracos-6-enoxy]carbonyl]benzenesulfonic acid
CID 101309768
2,3-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308976
2,3-bis[[(E)-octadec-8-enoxy]carbonyl]benzenesulfonic acid
CID 101308836
2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308840
calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)
CID 101309374
potassium 2,3-bis[[(E)-octadec-2-enoxy]carbonyl]benzenesulfonate
CID 101308890
calcium bis(2,3-bis[[(E)-tetradec-2-enoxy]carbonyl]benzenesulfonate)
CID 101308436
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2,3-bis[[(E)-tricos-1-enoxy]carbonyl]benzenesulfonic acid
CID 101309582
2,3-bis[[(E)-nonadec-1-enoxy]carbonyl]benzenesulfonic acid
CID 101308958
2,3-bis[[(E)-oct-1-enoxy]carbonyl]benzenesulfonic acid
CID 101307902

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid (CID 101308696) is 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid is CCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OC/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid?
The InChIKey is KCVOISYHQWTQPZ-JWTBXLROSA-N. The full InChI is InChI=1S/C42H70O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48-41(43)38-34-33-35-39(50(45,46)47)40(38)42(44)49-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-35H,3-28,36-37H2,1-2H3,(H,45,46,47)/b31-29+,32-30+.
What are the key properties of 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid?
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid has a molecular weight of 719.08 g/mol, XLogP of 12.54, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 101308696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).