iodo 2-phenylethanesulfonate

C8H9IO3S — CID 141112616

IUPACiodo 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)OI
InChIInChI=1S/C8H9IO3S/c9-12-13(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyPHIUXCLBGMJPHW-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.93
Rot. Bonds4

About iodo 2-phenylethanesulfonate

iodo 2-phenylethanesulfonate (PubChem CID 141112616) has the molecular formula C8H9IO3S and a molecular weight of 312.13 g/mol. Its IUPAC name is iodo 2-phenylethanesulfonate.

Molecular Properties

Compound Nameiodo 2-phenylethanesulfonate
PubChem CID141112616
Molecular FormulaC8H9IO3S
Molecular Weight312.13 g/mol
Exact Mass311.93
IUPAC Nameiodo 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)OI
InChIInChI=1S/C8H9IO3S/c9-12-13(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyPHIUXCLBGMJPHW-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-phenylethanesulfonate
CID 174551127
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
propylamino 2-phenylethanesulfonate
CID 174374821
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
potassium;hydride;2-phenylethanesulfonamide
CID 173120901
2-(dibromomethylsulfonyl)ethylbenzene
CID 66788581
2-(trichloromethylsulfonyl)ethylbenzene
CID 90481896
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of iodo 2-phenylethanesulfonate?
The IUPAC name of iodo 2-phenylethanesulfonate (CID 141112616) is iodo 2-phenylethanesulfonate.
What is the SMILES notation for iodo 2-phenylethanesulfonate?
The canonical SMILES for iodo 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)OI.
What is the InChIKey of iodo 2-phenylethanesulfonate?
The InChIKey is PHIUXCLBGMJPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3S/c9-12-13(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of iodo 2-phenylethanesulfonate?
iodo 2-phenylethanesulfonate has a molecular weight of 312.13 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-phenylethanesulfonate is sourced from PubChem (CID 141112616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).