(4-methylsulfonylphenyl)methyl carbonochloridate

C9H9ClO4S — CID 87610432

IUPAC(4-methylsulfonylphenyl)methyl carbonochloridate
SMILESCS(=O)(=O)c1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-15(12,13)8-4-2-7(3-5-8)6-14-9(10)11/h2-5H,6H2,1H3
InChIKeyJPNAEDVDMIORIO-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.97
Rot. Bonds3

About (4-methylsulfonylphenyl)methyl carbonochloridate

(4-methylsulfonylphenyl)methyl carbonochloridate (PubChem CID 87610432) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)methyl carbonochloridate
PubChem CID87610432
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name(4-methylsulfonylphenyl)methyl carbonochloridate
SMILESCS(=O)(=O)c1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-15(12,13)8-4-2-7(3-5-8)6-14-9(10)11/h2-5H,6H2,1H3
InChIKeyJPNAEDVDMIORIO-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
O-[(4-methylsulfonylphenyl)methyl] 2-methylpropanethioate
CID 167106984
benzyl carbonochloridate
CID 10387
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
1-ethyl-4-methylsulfonylbenzene
CID 143759723
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl carbonochloridate
CID 87506222

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)methyl carbonochloridate?
The IUPAC name of (4-methylsulfonylphenyl)methyl carbonochloridate (CID 87610432) is (4-methylsulfonylphenyl)methyl carbonochloridate.
What is the SMILES notation for (4-methylsulfonylphenyl)methyl carbonochloridate?
The canonical SMILES for (4-methylsulfonylphenyl)methyl carbonochloridate is CS(=O)(=O)c1ccc(COC(=O)Cl)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)methyl carbonochloridate?
The InChIKey is JPNAEDVDMIORIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-15(12,13)8-4-2-7(3-5-8)6-14-9(10)11/h2-5H,6H2,1H3.
What are the key properties of (4-methylsulfonylphenyl)methyl carbonochloridate?
(4-methylsulfonylphenyl)methyl carbonochloridate has a molecular weight of 248.69 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)methyl carbonochloridate is sourced from PubChem (CID 87610432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).