[3-(3-oxobutan-2-yl)phenyl] methanesulfonate

C11H14O4S — CID 23034348

IUPAC[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
SMILESCC(=O)C(C)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C11H14O4S/c1-8(9(2)12)10-5-4-6-11(7-10)15-16(3,13)14/h4-8H,1-3H3
InChIKeyZFJZQUAYHBRNIZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.72
Rot. Bonds4

About [3-(3-oxobutan-2-yl)phenyl] methanesulfonate

[3-(3-oxobutan-2-yl)phenyl] methanesulfonate (PubChem CID 23034348) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [3-(3-oxobutan-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
PubChem CID23034348
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
SMILESCC(=O)C(C)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C11H14O4S/c1-8(9(2)12)10-5-4-6-11(7-10)15-16(3,13)14/h4-8H,1-3H3
InChIKeyZFJZQUAYHBRNIZ-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
CID 23034305
methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
CID 87297807
2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
CID 23034212
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
3-(3-iodophenyl)butan-2-one
CID 72942997
3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
CID 159692775
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
CID 87296361
4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007
CID 158859249
CID 158859249
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxobutan-2-yl)phenyl] methanesulfonate?
The IUPAC name of [3-(3-oxobutan-2-yl)phenyl] methanesulfonate (CID 23034348) is [3-(3-oxobutan-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [3-(3-oxobutan-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [3-(3-oxobutan-2-yl)phenyl] methanesulfonate is CC(=O)C(C)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of [3-(3-oxobutan-2-yl)phenyl] methanesulfonate?
The InChIKey is ZFJZQUAYHBRNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(9(2)12)10-5-4-6-11(7-10)15-16(3,13)14/h4-8H,1-3H3.
What are the key properties of [3-(3-oxobutan-2-yl)phenyl] methanesulfonate?
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxobutan-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 23034348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).