methyl-(2-methylsulfonyloxyphenyl)carbamic acid

C9H11NO5S — CID 154249562

IUPACmethyl-(2-methylsulfonyloxyphenyl)carbamic acid
SMILESCN(C(=O)O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C9H11NO5S/c1-10(9(11)12)7-5-3-4-6-8(7)15-16(2,13)14/h3-6H,1-2H3,(H,11,12)
InChIKeyVBCIYTXAGHKMEH-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.14
Rot. Bonds3

About methyl-(2-methylsulfonyloxyphenyl)carbamic acid

methyl-(2-methylsulfonyloxyphenyl)carbamic acid (PubChem CID 154249562) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl-(2-methylsulfonyloxyphenyl)carbamic acid.

Molecular Properties

Compound Namemethyl-(2-methylsulfonyloxyphenyl)carbamic acid
PubChem CID154249562
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Namemethyl-(2-methylsulfonyloxyphenyl)carbamic acid
SMILESCN(C(=O)O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C9H11NO5S/c1-10(9(11)12)7-5-3-4-6-8(7)15-16(2,13)14/h3-6H,1-2H3,(H,11,12)
InChIKeyVBCIYTXAGHKMEH-UHFFFAOYSA-N
XLogP1.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid
CID 139763391
(2-hydroxyphenyl) methanesulfonate
CID 13248339
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
CID 87179343
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
[2-(hydroxymethyl)phenyl]-methylcarbamic acid
CID 18370050
(2-tert-butylphenyl)-methylcarbamic acid
CID 142882517
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
[2-(2-phenylphenyl)phenyl] methanesulfonate
CID 174491818
methyl-(2-methyl-3-pyridinyl)carbamic acid
CID 54053893

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methylsulfonyloxyphenyl)carbamic acid?
The IUPAC name of methyl-(2-methylsulfonyloxyphenyl)carbamic acid (CID 154249562) is methyl-(2-methylsulfonyloxyphenyl)carbamic acid.
What is the SMILES notation for methyl-(2-methylsulfonyloxyphenyl)carbamic acid?
The canonical SMILES for methyl-(2-methylsulfonyloxyphenyl)carbamic acid is CN(C(=O)O)c1ccccc1OS(C)(=O)=O.
What is the InChIKey of methyl-(2-methylsulfonyloxyphenyl)carbamic acid?
The InChIKey is VBCIYTXAGHKMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-10(9(11)12)7-5-3-4-6-8(7)15-16(2,13)14/h3-6H,1-2H3,(H,11,12).
What are the key properties of methyl-(2-methylsulfonyloxyphenyl)carbamic acid?
methyl-(2-methylsulfonyloxyphenyl)carbamic acid has a molecular weight of 245.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methylsulfonyloxyphenyl)carbamic acid is sourced from PubChem (CID 154249562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).