[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate

C10H13IO4S2 — CID 11794621

IUPAC[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate
SMILESCc1ccc([S@](=O)C(I)COS(C)(=O)=O)cc1
InChIInChI=1S/C10H13IO4S2/c1-8-3-5-9(6-4-8)16(12)10(11)7-15-17(2,13)14/h3-6,10H,7H2,1-2H3/t10?,16-/m0/s1
InChIKeyODIWGCSFWFCEHR-CSPPYYTDSA-N
MW388.25 g/mol
LogP1.84
Rot. Bonds5

About [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate

[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate (PubChem CID 11794621) has the molecular formula C10H13IO4S2 and a molecular weight of 388.25 g/mol. Its IUPAC name is [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate
PubChem CID11794621
Molecular FormulaC10H13IO4S2
Molecular Weight388.25 g/mol
Exact Mass387.93
IUPAC Name[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate
SMILESCc1ccc([S@](=O)C(I)COS(C)(=O)=O)cc1
InChIInChI=1S/C10H13IO4S2/c1-8-3-5-9(6-4-8)16(12)10(11)7-15-17(2,13)14/h3-6,10H,7H2,1-2H3/t10?,16-/m0/s1
InChIKeyODIWGCSFWFCEHR-CSPPYYTDSA-N
XLogP1.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate?
The IUPAC name of [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate (CID 11794621) is [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate.
What is the SMILES notation for [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate?
The canonical SMILES for [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate is Cc1ccc([S@](=O)C(I)COS(C)(=O)=O)cc1.
What is the InChIKey of [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate?
The InChIKey is ODIWGCSFWFCEHR-CSPPYYTDSA-N. The full InChI is InChI=1S/C10H13IO4S2/c1-8-3-5-9(6-4-8)16(12)10(11)7-15-17(2,13)14/h3-6,10H,7H2,1-2H3/t10?,16-/m0/s1.
What are the key properties of [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate?
[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate has a molecular weight of 388.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate is sourced from PubChem (CID 11794621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).