(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid

C23H26O6S — CID 10693940

IUPAC(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid
SMILESO=C(O)C(CCCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1
InChIInChI=1S/C23H26O6S/c24-22(25)20(19-12-7-8-14-21(19)23-28-15-16-29-23)13-6-1-2-9-17-30(26,27)18-10-4-3-5-11-18/h3-5,7-12,14,17,20,23H,1-2,6,13,15-16H2,(H,24,25)/b17-9+
InChIKeyUNGWJFLNTQJGAD-RQZCQDPDSA-N
MW430.52 g/mol
LogP4.45
Rot. Bonds10

About (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid

(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid (PubChem CID 10693940) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid.

Molecular Properties

Compound Name(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid
PubChem CID10693940
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid
SMILESO=C(O)C(CCCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1
InChIInChI=1S/C23H26O6S/c24-22(25)20(19-12-7-8-14-21(19)23-28-15-16-29-23)13-6-1-2-9-17-30(26,27)18-10-4-3-5-11-18/h3-5,7-12,14,17,20,23H,1-2,6,13,15-16H2,(H,24,25)/b17-9+
InChIKeyUNGWJFLNTQJGAD-RQZCQDPDSA-N
XLogP4.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Phenylsulfonylmethyl)phenyl]-1,3-dioxolane
CID 44630458
2-[2-[(2-Phenyl-1,3-dioxolan-2-yl)methylsulfanyl]phenyl]acetic acid
CID 19782685
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfonyl]phenyl]acetate
CID 20197461
2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid
CID 87568754
(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid
CID 10597996
ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate
CID 10718710
Ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate
CID 10816916
[2-[4-(Benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate
CID 15373664

Frequently Asked Questions

What is the IUPAC name of (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid?
The IUPAC name of (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid (CID 10693940) is (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid.
What is the SMILES notation for (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid?
The canonical SMILES for (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid is O=C(O)C(CCCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1.
What is the InChIKey of (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid?
The InChIKey is UNGWJFLNTQJGAD-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H26O6S/c24-22(25)20(19-12-7-8-14-21(19)23-28-15-16-29-23)13-6-1-2-9-17-30(26,27)18-10-4-3-5-11-18/h3-5,7-12,14,17,20,23H,1-2,6,13,15-16H2,(H,24,25)/b17-9+.
What are the key properties of (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid?
(E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid has a molecular weight of 430.52 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid is sourced from PubChem (CID 10693940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).