(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol

C25H34O5S2 — CID 44556421

IUPAC(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol
SMILESCC/C=C\CCCCC[C@@H](CO)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34O5S2/c1-2-3-4-5-6-7-10-15-22(21-26)20-25(31(27,28)23-16-11-8-12-17-23)32(29,30)24-18-13-9-14-19-24/h3-4,8-9,11-14,16-19,22,25-26H,2,5-7,10,15,20-21H2,1H3/b4-3-/t22-/m1/s1
InChIKeyFROIYRLLWQVLKZ-LJBSOROUSA-N
MW478.68 g/mol
LogP5.18
Rot. Bonds14

About (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol

(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol (PubChem CID 44556421) has the molecular formula C25H34O5S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol.

Molecular Properties

Compound Name(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol
PubChem CID44556421
Molecular FormulaC25H34O5S2
Molecular Weight478.68 g/mol
Exact Mass478.18
IUPAC Name(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol
SMILESCC/C=C\CCCCC[C@@H](CO)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34O5S2/c1-2-3-4-5-6-7-10-15-22(21-26)20-25(31(27,28)23-16-11-8-12-17-23)32(29,30)24-18-13-9-14-19-24/h3-4,8-9,11-14,16-19,22,25-26H,2,5-7,10,15,20-21H2,1H3/b4-3-/t22-/m1/s1
InChIKeyFROIYRLLWQVLKZ-LJBSOROUSA-N
XLogP5.18
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol?
The IUPAC name of (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol (CID 44556421) is (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol.
What is the SMILES notation for (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol?
The canonical SMILES for (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol is CC/C=C\CCCCC[C@@H](CO)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol?
The InChIKey is FROIYRLLWQVLKZ-LJBSOROUSA-N. The full InChI is InChI=1S/C25H34O5S2/c1-2-3-4-5-6-7-10-15-22(21-26)20-25(31(27,28)23-16-11-8-12-17-23)32(29,30)24-18-13-9-14-19-24/h3-4,8-9,11-14,16-19,22,25-26H,2,5-7,10,15,20-21H2,1H3/b4-3-/t22-/m1/s1.
What are the key properties of (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol?
(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol has a molecular weight of 478.68 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol is sourced from PubChem (CID 44556421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).