[4-(acetyloxymethyl)phenyl]methanesulfinate

C10H11O4S- — CID 174615987

IUPAC[4-(acetyloxymethyl)phenyl]methanesulfinate
SMILESCC(=O)OCc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C10H12O4S/c1-8(11)14-6-9-2-4-10(5-3-9)7-15(12)13/h2-5H,6-7H2,1H3,(H,12,13)/p-1
InChIKeyCRXGFFPPOHWMKX-UHFFFAOYSA-M
MW227.26 g/mol
LogP1.13
Rot. Bonds4

About [4-(acetyloxymethyl)phenyl]methanesulfinate

[4-(acetyloxymethyl)phenyl]methanesulfinate (PubChem CID 174615987) has the molecular formula C10H11O4S- and a molecular weight of 227.26 g/mol. Its IUPAC name is [4-(acetyloxymethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)phenyl]methanesulfinate
PubChem CID174615987
Molecular FormulaC10H11O4S-
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name[4-(acetyloxymethyl)phenyl]methanesulfinate
SMILESCC(=O)OCc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C10H12O4S/c1-8(11)14-6-9-2-4-10(5-3-9)7-15(12)13/h2-5H,6-7H2,1H3,(H,12,13)/p-1
InChIKeyCRXGFFPPOHWMKX-UHFFFAOYSA-M
XLogP1.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl acetate
CID 14793785
CID 90816966
CID 90816966
benzyl acetate
CID 8785
potassium [4-(acetyloxymethyl)phenyl]azanide
CID 177177546
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
(4-hydrazinylphenyl)methyl acetate
CID 123892480
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
benzyl acetate;formonitrile
CID 175329925
[4-(4-oxobutanoyl)phenyl]methyl acetate
CID 89011115

Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)phenyl]methanesulfinate?
The IUPAC name of [4-(acetyloxymethyl)phenyl]methanesulfinate (CID 174615987) is [4-(acetyloxymethyl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(acetyloxymethyl)phenyl]methanesulfinate?
The canonical SMILES for [4-(acetyloxymethyl)phenyl]methanesulfinate is CC(=O)OCc1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-(acetyloxymethyl)phenyl]methanesulfinate?
The InChIKey is CRXGFFPPOHWMKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S/c1-8(11)14-6-9-2-4-10(5-3-9)7-15(12)13/h2-5H,6-7H2,1H3,(H,12,13)/p-1.
What are the key properties of [4-(acetyloxymethyl)phenyl]methanesulfinate?
[4-(acetyloxymethyl)phenyl]methanesulfinate has a molecular weight of 227.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174615987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).