(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid

C22H24O6S — CID 10597996

IUPAC(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid
SMILESO=C(O)C(CCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1
InChIInChI=1S/C22H24O6S/c23-21(24)19(18-11-6-7-13-20(18)22-27-14-15-28-22)12-5-2-8-16-29(25,26)17-9-3-1-4-10-17/h1,3-4,6-11,13,16,19,22H,2,5,12,14-15H2,(H,23,24)/b16-8+
InChIKeyQBIDRYJRXMXIMW-LZYBPNLTSA-N
MW416.50 g/mol
LogP4.06
Rot. Bonds9

About (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid

(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid (PubChem CID 10597996) has the molecular formula C22H24O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid
PubChem CID10597996
Molecular FormulaC22H24O6S
Molecular Weight416.50 g/mol
Exact Mass416.13
IUPAC Name(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid
SMILESO=C(O)C(CCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1
InChIInChI=1S/C22H24O6S/c23-21(24)19(18-11-6-7-13-20(18)22-27-14-15-28-22)12-5-2-8-16-29(25,26)17-9-3-1-4-10-17/h1,3-4,6-11,13,16,19,22H,2,5,12,14-15H2,(H,23,24)/b16-8+
InChIKeyQBIDRYJRXMXIMW-LZYBPNLTSA-N
XLogP4.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.06
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)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoic acid
CID 10693940
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)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid?
The IUPAC name of (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid (CID 10597996) is (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid.
What is the SMILES notation for (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid?
The canonical SMILES for (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid is O=C(O)C(CCC/C=C/S(=O)(=O)c1ccccc1)c1ccccc1C1OCCO1.
What is the InChIKey of (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid?
The InChIKey is QBIDRYJRXMXIMW-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H24O6S/c23-21(24)19(18-11-6-7-13-20(18)22-27-14-15-28-22)12-5-2-8-16-29(25,26)17-9-3-1-4-10-17/h1,3-4,6-11,13,16,19,22H,2,5,12,14-15H2,(H,23,24)/b16-8+.
What are the key properties of (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid?
(E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid has a molecular weight of 416.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]hept-6-enoic acid is sourced from PubChem (CID 10597996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).