[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate

C10H14O5S2 — CID 90133397

IUPAC[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)Cc1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C10H14O5S2/c1-16(11,12)8-10-5-3-9(4-6-10)7-15-17(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyLZSCTJVVGILHOT-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.71
Rot. Bonds5

About [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate

[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate (PubChem CID 90133397) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
PubChem CID90133397
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)Cc1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C10H14O5S2/c1-16(11,12)8-10-5-3-9(4-6-10)7-15-17(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyLZSCTJVVGILHOT-UHFFFAOYSA-N
XLogP0.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl methanesulfonate
CID 22896234
(4-iodophenyl)methyl methanesulfonate
CID 11109725
benzyl methanesulfonate;formaldehyde
CID 175233269
(4-ethoxyphenyl)methyl methanesulfonate
CID 91756757
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate
CID 53328323
[4-(methylsulfonylmethyl)phenyl]methyl (2S)-2-amino-3-methylbutanoate
CID 159137887
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
2-[4-(methylsulfonylmethyl)phenyl]ethanol
CID 117305726
O-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]hydroxylamine
CID 117330883
(4-cyclopentylsulfanylphenyl)methyl methanesulfonate
CID 118482115
(3-bromo-4-chlorophenyl)methyl methanesulfonate
CID 86671601

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate?
The IUPAC name of [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate (CID 90133397) is [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate is CS(=O)(=O)Cc1ccc(COS(C)(=O)=O)cc1.
What is the InChIKey of [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate?
The InChIKey is LZSCTJVVGILHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-16(11,12)8-10-5-3-9(4-6-10)7-15-17(2,13)14/h3-6H,7-8H2,1-2H3.
What are the key properties of [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate?
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate has a molecular weight of 278.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 90133397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).