3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid

C50H86O7S — CID 101309332

IUPAC3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid
SMILESC=CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCCCCCCCCCC=C
InChIInChI=1S/C50H86O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-56-49(51)47-42-41-46(58(53,54)55)45-48(47)50(52)57-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,41-42,45H,1-2,5-40,43-44H2,(H,53,54,55)
InChIKeyPNRLJVXKSNNOBA-UHFFFAOYSA-N
MW831.30 g/mol
LogP15.66
Rot. Bonds43

About 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid

3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid (PubChem CID 101309332) has the molecular formula C50H86O7S and a molecular weight of 831.30 g/mol. Its IUPAC name is 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid
PubChem CID101309332
Molecular FormulaC50H86O7S
Molecular Weight831.30 g/mol
Exact Mass830.61
IUPAC Name3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid
SMILESC=CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCCCCCCCCCC=C
InChIInChI=1S/C50H86O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-56-49(51)47-42-41-46(58(53,54)55)45-48(47)50(52)57-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,41-42,45H,1-2,5-40,43-44H2,(H,53,54,55)
InChIKeyPNRLJVXKSNNOBA-UHFFFAOYSA-N
XLogP15.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.30
LogP ≤ 515.66
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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid (CID 101309332) is 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid is C=CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)OCCCCCCCCCCCCCCCCCCCC=C.
What is the InChIKey of 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid?
The InChIKey is PNRLJVXKSNNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-56-49(51)47-42-41-46(58(53,54)55)45-48(47)50(52)57-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,41-42,45H,1-2,5-40,43-44H2,(H,53,54,55).
What are the key properties of 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid?
3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid has a molecular weight of 831.30 g/mol, XLogP of 15.66, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(henicos-20-enoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 101309332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).