(4-iodo-3-methylphenyl) methanesulfonate

C8H9IO3S — CID 10470738

IUPAC(4-iodo-3-methylphenyl) methanesulfonate
SMILESCc1cc(OS(C)(=O)=O)ccc1I
InChIInChI=1S/C8H9IO3S/c1-6-5-7(3-4-8(6)9)12-13(2,10)11/h3-5H,1-2H3
InChIKeyUBBYOBOMVNXNMZ-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.94
Rot. Bonds2

About (4-iodo-3-methylphenyl) methanesulfonate

(4-iodo-3-methylphenyl) methanesulfonate (PubChem CID 10470738) has the molecular formula C8H9IO3S and a molecular weight of 312.13 g/mol. Its IUPAC name is (4-iodo-3-methylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-iodo-3-methylphenyl) methanesulfonate
PubChem CID10470738
Molecular FormulaC8H9IO3S
Molecular Weight312.13 g/mol
Exact Mass311.93
IUPAC Name(4-iodo-3-methylphenyl) methanesulfonate
SMILESCc1cc(OS(C)(=O)=O)ccc1I
InChIInChI=1S/C8H9IO3S/c1-6-5-7(3-4-8(6)9)12-13(2,10)11/h3-5H,1-2H3
InChIKeyUBBYOBOMVNXNMZ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.94
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-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
CID 158859249
CID 158859249
(3,4-difluorophenyl) methanesulfonate
CID 42634857
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172
(4-hydroxyphenyl) methanesulfonate
CID 572998
2,3-dihydro-1H-isoindol-5-yl methanesulfonate
CID 18630962
1-iodo-2-methyl-4-(3-methylphenoxy)benzene
CID 135130038
(1-amino-2-methylpyridin-1-ium-4-yl) methanesulfonate
CID 88664067
(9-hydrazinylidene-7-methylsulfonyloxyfluoren-2-yl) methanesulfonate
CID 56688871
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
CID 137358044

Frequently Asked Questions

What is the IUPAC name of (4-iodo-3-methylphenyl) methanesulfonate?
The IUPAC name of (4-iodo-3-methylphenyl) methanesulfonate (CID 10470738) is (4-iodo-3-methylphenyl) methanesulfonate.
What is the SMILES notation for (4-iodo-3-methylphenyl) methanesulfonate?
The canonical SMILES for (4-iodo-3-methylphenyl) methanesulfonate is Cc1cc(OS(C)(=O)=O)ccc1I.
What is the InChIKey of (4-iodo-3-methylphenyl) methanesulfonate?
The InChIKey is UBBYOBOMVNXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3S/c1-6-5-7(3-4-8(6)9)12-13(2,10)11/h3-5H,1-2H3.
What are the key properties of (4-iodo-3-methylphenyl) methanesulfonate?
(4-iodo-3-methylphenyl) methanesulfonate has a molecular weight of 312.13 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-3-methylphenyl) methanesulfonate is sourced from PubChem (CID 10470738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).