(3-iodophenyl) 2-phenylethanesulfonate

C14H13IO3S — CID 47315670

IUPAC(3-iodophenyl) 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1cccc(I)c1
InChIInChI=1S/C14H13IO3S/c15-13-7-4-8-14(11-13)18-19(16,17)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2
InChIKeyIKVXWUDOJNYZKO-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.24
Rot. Bonds5

About (3-iodophenyl) 2-phenylethanesulfonate

(3-iodophenyl) 2-phenylethanesulfonate (PubChem CID 47315670) has the molecular formula C14H13IO3S and a molecular weight of 388.23 g/mol. Its IUPAC name is (3-iodophenyl) 2-phenylethanesulfonate.

Molecular Properties

Compound Name(3-iodophenyl) 2-phenylethanesulfonate
PubChem CID47315670
Molecular FormulaC14H13IO3S
Molecular Weight388.23 g/mol
Exact Mass387.96
IUPAC Name(3-iodophenyl) 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1cccc(I)c1
InChIInChI=1S/C14H13IO3S/c15-13-7-4-8-14(11-13)18-19(16,17)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2
InChIKeyIKVXWUDOJNYZKO-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
iodo 2-phenylethanesulfonate
CID 141112616
diphenyl ethane-1,2-disulfonate
CID 4219954
N-(3-iodophenyl)-2-phenylethanesulfonamide
CID 47309570
CID 158859249
CID 158859249
[4-(hydrazinecarbonyl)phenyl] 2-phenylethanesulfonate
CID 3678655
(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate
CID 139779324
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
CID 88738798

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 2-phenylethanesulfonate?
The IUPAC name of (3-iodophenyl) 2-phenylethanesulfonate (CID 47315670) is (3-iodophenyl) 2-phenylethanesulfonate.
What is the SMILES notation for (3-iodophenyl) 2-phenylethanesulfonate?
The canonical SMILES for (3-iodophenyl) 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)Oc1cccc(I)c1.
What is the InChIKey of (3-iodophenyl) 2-phenylethanesulfonate?
The InChIKey is IKVXWUDOJNYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO3S/c15-13-7-4-8-14(11-13)18-19(16,17)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2.
What are the key properties of (3-iodophenyl) 2-phenylethanesulfonate?
(3-iodophenyl) 2-phenylethanesulfonate has a molecular weight of 388.23 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 2-phenylethanesulfonate is sourced from PubChem (CID 47315670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).