(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate

C10H13IO4S — CID 139864609

IUPAC(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate
SMILESCOc1cc(C)c(C)c(I)c1OS(C)(=O)=O
InChIInChI=1S/C10H13IO4S/c1-6-5-8(14-3)10(9(11)7(6)2)15-16(4,12)13/h5H,1-4H3
InChIKeyCSBXLELCOCXEQL-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.26
Rot. Bonds3

About (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate

(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate (PubChem CID 139864609) has the molecular formula C10H13IO4S and a molecular weight of 356.18 g/mol. Its IUPAC name is (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate
PubChem CID139864609
Molecular FormulaC10H13IO4S
Molecular Weight356.18 g/mol
Exact Mass355.96
IUPAC Name(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate
SMILESCOc1cc(C)c(C)c(I)c1OS(C)(=O)=O
InChIInChI=1S/C10H13IO4S/c1-6-5-8(14-3)10(9(11)7(6)2)15-16(4,12)13/h5H,1-4H3
InChIKeyCSBXLELCOCXEQL-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,4,5-trimethylphenyl) methanesulfonate
CID 18424471
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
(3-methoxy-2-methylphenyl) methanesulfonate
CID 88541782
ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 11729597
3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
CID 159278397
(4-bromo-2,6-dimethylphenyl) methanesulfonate
CID 88867193
2,3-dimethoxy-5,6-dimethylphenol
CID 53405608
1-iodo-4,5-dimethoxy-2,3-dimethylbenzene
CID 3257155
1-(2,3-dimethoxy-5,6-dimethylphenyl)ethanone
CID 117297608
(2,5-difluoro-4-methoxyphenyl) methanesulfonate
CID 88541805
[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride
CID 86611659
(4-methoxy-2,3,6-trimethylphenyl)methanesulfonamide
CID 150791377

Frequently Asked Questions

What is the IUPAC name of (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate?
The IUPAC name of (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate (CID 139864609) is (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate.
What is the SMILES notation for (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate?
The canonical SMILES for (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate is COc1cc(C)c(C)c(I)c1OS(C)(=O)=O.
What is the InChIKey of (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate?
The InChIKey is CSBXLELCOCXEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO4S/c1-6-5-8(14-3)10(9(11)7(6)2)15-16(4,12)13/h5H,1-4H3.
What are the key properties of (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate?
(2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate has a molecular weight of 356.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-6-methoxy-3,4-dimethylphenyl) methanesulfonate is sourced from PubChem (CID 139864609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).