propan-2-yl (R)-4-iodobenzenesulfinate

C9H11IO2S — CID 171061225

IUPACpropan-2-yl (R)-4-iodobenzenesulfinate
SMILESCC(C)O[S@@](=O)c1ccc(I)cc1
InChIInChI=1S/C9H11IO2S/c1-7(2)12-13(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3/t13-/m1/s1
InChIKeyNPQZMSACFJVPKB-CYBMUJFWSA-N
MW310.16 g/mol
LogP2.74
Rot. Bonds3

About propan-2-yl (R)-4-iodobenzenesulfinate

propan-2-yl (R)-4-iodobenzenesulfinate (PubChem CID 171061225) has the molecular formula C9H11IO2S and a molecular weight of 310.16 g/mol. Its IUPAC name is propan-2-yl (R)-4-iodobenzenesulfinate.

Molecular Properties

Compound Namepropan-2-yl (R)-4-iodobenzenesulfinate
PubChem CID171061225
Molecular FormulaC9H11IO2S
Molecular Weight310.16 g/mol
Exact Mass309.95
IUPAC Namepropan-2-yl (R)-4-iodobenzenesulfinate
SMILESCC(C)O[S@@](=O)c1ccc(I)cc1
InChIInChI=1S/C9H11IO2S/c1-7(2)12-13(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3/t13-/m1/s1
InChIKeyNPQZMSACFJVPKB-CYBMUJFWSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175810249
CID 175810249
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-iodobenzenesulfinate
CID 134935222
1-(4-iodophenoxy)-4-methylsulfinylbenzene
CID 118066659
sodium 4-iodobenzenesulfinic acid
CID 22678005
4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid
CID 57006005
4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81194469
N-hydrazinylidene-4-iodobenzenesulfinamide
CID 129060136
N-(2-ethylsulfinylethyl)-1-(4-iodophenyl)ethanamine
CID 115718978
1-phenylpropyl 4-methylbenzenesulfinate
CID 75274763
3-(4-iodophenyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 71347146
dipropan-2-yl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314939
(4-iodophenyl)-methoxy-di(propan-2-yloxy)silane
CID 23496503

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (R)-4-iodobenzenesulfinate?
The IUPAC name of propan-2-yl (R)-4-iodobenzenesulfinate (CID 171061225) is propan-2-yl (R)-4-iodobenzenesulfinate.
What is the SMILES notation for propan-2-yl (R)-4-iodobenzenesulfinate?
The canonical SMILES for propan-2-yl (R)-4-iodobenzenesulfinate is CC(C)O[S@@](=O)c1ccc(I)cc1.
What is the InChIKey of propan-2-yl (R)-4-iodobenzenesulfinate?
The InChIKey is NPQZMSACFJVPKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C9H11IO2S/c1-7(2)12-13(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3/t13-/m1/s1.
What are the key properties of propan-2-yl (R)-4-iodobenzenesulfinate?
propan-2-yl (R)-4-iodobenzenesulfinate has a molecular weight of 310.16 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (R)-4-iodobenzenesulfinate is sourced from PubChem (CID 171061225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).