(4-methylsulfonyloxyphenyl) chloromethanesulfonate

C8H9ClO6S2 — CID 15611778

IUPAC(4-methylsulfonyloxyphenyl) chloromethanesulfonate
SMILESCS(=O)(=O)Oc1ccc(OS(=O)(=O)CCl)cc1
InChIInChI=1S/C8H9ClO6S2/c1-16(10,11)14-7-2-4-8(5-3-7)15-17(12,13)6-9/h2-5H,6H2,1H3
InChIKeyPRNPWBATBHJAIV-UHFFFAOYSA-N
MW300.74 g/mol
LogP0.93
Rot. Bonds5

About (4-methylsulfonyloxyphenyl) chloromethanesulfonate

(4-methylsulfonyloxyphenyl) chloromethanesulfonate (PubChem CID 15611778) has the molecular formula C8H9ClO6S2 and a molecular weight of 300.74 g/mol. Its IUPAC name is (4-methylsulfonyloxyphenyl) chloromethanesulfonate.

Molecular Properties

Compound Name(4-methylsulfonyloxyphenyl) chloromethanesulfonate
PubChem CID15611778
Molecular FormulaC8H9ClO6S2
Molecular Weight300.74 g/mol
Exact Mass299.95
IUPAC Name(4-methylsulfonyloxyphenyl) chloromethanesulfonate
SMILESCS(=O)(=O)Oc1ccc(OS(=O)(=O)CCl)cc1
InChIInChI=1S/C8H9ClO6S2/c1-16(10,11)14-7-2-4-8(5-3-7)15-17(12,13)6-9/h2-5H,6H2,1H3
InChIKeyPRNPWBATBHJAIV-UHFFFAOYSA-N
XLogP0.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) chloromethanesulfonate
CID 14479818
(4-carbamoylphenyl) chloromethanesulfonate
CID 15611750
(4-hydroxyphenyl) methanesulfonate
CID 572998
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
(3,4,5-trimethylphenyl) chloromethanesulfonate
CID 95563995
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
(4-octoxyphenyl) methanesulfonate
CID 174582509
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyloxyphenyl) chloromethanesulfonate?
The IUPAC name of (4-methylsulfonyloxyphenyl) chloromethanesulfonate (CID 15611778) is (4-methylsulfonyloxyphenyl) chloromethanesulfonate.
What is the SMILES notation for (4-methylsulfonyloxyphenyl) chloromethanesulfonate?
The canonical SMILES for (4-methylsulfonyloxyphenyl) chloromethanesulfonate is CS(=O)(=O)Oc1ccc(OS(=O)(=O)CCl)cc1.
What is the InChIKey of (4-methylsulfonyloxyphenyl) chloromethanesulfonate?
The InChIKey is PRNPWBATBHJAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO6S2/c1-16(10,11)14-7-2-4-8(5-3-7)15-17(12,13)6-9/h2-5H,6H2,1H3.
What are the key properties of (4-methylsulfonyloxyphenyl) chloromethanesulfonate?
(4-methylsulfonyloxyphenyl) chloromethanesulfonate has a molecular weight of 300.74 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyloxyphenyl) chloromethanesulfonate is sourced from PubChem (CID 15611778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).