(2-acetyl-3-methoxyphenyl) methanesulfonate

C10H12O5S — CID 100978812

IUPAC(2-acetyl-3-methoxyphenyl) methanesulfonate
SMILESCOc1cccc(OS(C)(=O)=O)c1C(C)=O
InChIInChI=1S/C10H12O5S/c1-7(11)10-8(14-2)5-4-6-9(10)15-16(3,12)13/h4-6H,1-3H3
InChIKeyYFRLHKQECPZIPJ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.24
Rot. Bonds4

About (2-acetyl-3-methoxyphenyl) methanesulfonate

(2-acetyl-3-methoxyphenyl) methanesulfonate (PubChem CID 100978812) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is (2-acetyl-3-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(2-acetyl-3-methoxyphenyl) methanesulfonate
PubChem CID100978812
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name(2-acetyl-3-methoxyphenyl) methanesulfonate
SMILESCOc1cccc(OS(C)(=O)=O)c1C(C)=O
InChIInChI=1S/C10H12O5S/c1-7(11)10-8(14-2)5-4-6-9(10)15-16(3,12)13/h4-6H,1-3H3
InChIKeyYFRLHKQECPZIPJ-UHFFFAOYSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.24
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

(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(3-methoxy-2-methylphenyl) methanesulfonate
CID 88541782
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
2-acetyl-N-hydroxy-3-methoxybenzamide
CID 125496951
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(2-hydroxyphenyl) methanesulfonate
CID 13248339
CID 158943354
CID 158943354
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399
acetyl 2,6-dimethoxybenzoate
CID 57154954

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-methoxyphenyl) methanesulfonate?
The IUPAC name of (2-acetyl-3-methoxyphenyl) methanesulfonate (CID 100978812) is (2-acetyl-3-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (2-acetyl-3-methoxyphenyl) methanesulfonate?
The canonical SMILES for (2-acetyl-3-methoxyphenyl) methanesulfonate is COc1cccc(OS(C)(=O)=O)c1C(C)=O.
What is the InChIKey of (2-acetyl-3-methoxyphenyl) methanesulfonate?
The InChIKey is YFRLHKQECPZIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-7(11)10-8(14-2)5-4-6-9(10)15-16(3,12)13/h4-6H,1-3H3.
What are the key properties of (2-acetyl-3-methoxyphenyl) methanesulfonate?
(2-acetyl-3-methoxyphenyl) methanesulfonate has a molecular weight of 244.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 100978812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).