[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate

C26H17IO4S — CID 10864582

IUPAC[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate
SMILESO=C(Cc1c(OS(=O)(=O)c2ccccc2)ccc2c1-c1ccccc1-2)c1ccccc1I
InChIInChI=1S/C26H17IO4S/c27-23-13-7-6-12-21(23)24(28)16-22-25(31-32(29,30)17-8-2-1-3-9-17)15-14-20-18-10-4-5-11-19(18)26(20)22/h1-15H,16H2
InChIKeyGGOMJRFKZKKFQV-UHFFFAOYSA-N
MW552.39 g/mol
LogP6.13
Rot. Bonds6

About [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate

[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate (PubChem CID 10864582) has the molecular formula C26H17IO4S and a molecular weight of 552.39 g/mol. Its IUPAC name is [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate
PubChem CID10864582
Molecular FormulaC26H17IO4S
Molecular Weight552.39 g/mol
Exact Mass551.99
IUPAC Name[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate
SMILESO=C(Cc1c(OS(=O)(=O)c2ccccc2)ccc2c1-c1ccccc1-2)c1ccccc1I
InChIInChI=1S/C26H17IO4S/c27-23-13-7-6-12-21(23)24(28)16-22-25(31-32(29,30)17-8-2-1-3-9-17)15-14-20-18-10-4-5-11-19(18)26(20)22/h1-15H,16H2
InChIKeyGGOMJRFKZKKFQV-UHFFFAOYSA-N
XLogP6.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.39
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(bromomethyl)biphenylen-2-yl] benzenesulfonate
CID 10916405
[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate
CID 10918548
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
4-(2-iodophenyl)-4-oxobutanoic acid
CID 24727008
[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid
CID 123996000
[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate
CID 11410878
1-(2-iodophenyl)-2-pyridin-2-ylethanone
CID 43118474
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate
CID 87367125
2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318358

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate?
The IUPAC name of [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate (CID 10864582) is [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate.
What is the SMILES notation for [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate?
The canonical SMILES for [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate is O=C(Cc1c(OS(=O)(=O)c2ccccc2)ccc2c1-c1ccccc1-2)c1ccccc1I.
What is the InChIKey of [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate?
The InChIKey is GGOMJRFKZKKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17IO4S/c27-23-13-7-6-12-21(23)24(28)16-22-25(31-32(29,30)17-8-2-1-3-9-17)15-14-20-18-10-4-5-11-19(18)26(20)22/h1-15H,16H2.
What are the key properties of [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate?
[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate has a molecular weight of 552.39 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate is sourced from PubChem (CID 10864582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).