methyl-(3-methylphenyl)sulfamic acid

C8H11NO3S — CID 67996931

IUPACmethyl-(3-methylphenyl)sulfamic acid
SMILESCc1cccc(N(C)S(=O)(=O)O)c1
InChIInChI=1S/C8H11NO3S/c1-7-4-3-5-8(6-7)9(2)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyVEELVVBPIDHJGK-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.23
Rot. Bonds2

About methyl-(3-methylphenyl)sulfamic acid

methyl-(3-methylphenyl)sulfamic acid (PubChem CID 67996931) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl-(3-methylphenyl)sulfamic acid.

Molecular Properties

Compound Namemethyl-(3-methylphenyl)sulfamic acid
PubChem CID67996931
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namemethyl-(3-methylphenyl)sulfamic acid
SMILESCc1cccc(N(C)S(=O)(=O)O)c1
InChIInChI=1S/C8H11NO3S/c1-7-4-3-5-8(6-7)9(2)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyVEELVVBPIDHJGK-UHFFFAOYSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfuric acid;1,3-xylene
CID 70361760
1-N,1-N'-dimethyl-1-N,1-N'-bis(3-methylphenyl)prop-1-ene-1,1-diamine
CID 70524092
CID 138691650
CID 138691650
(2,4-dimethylphenyl)-methylsulfamic acid
CID 19750978
3-amino-N,2,6-trimethyl-N-(3-methylphenyl)benzenesulfonamide
CID 62001660
CID 145278615
CID 145278615
CID 70331685
CID 70331685
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
2-amino-5-chloro-N-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 62002038
N,1,3,5-tetramethyl-N-(3-methylphenyl)pyrazole-4-sulfonamide
CID 20855724
copper(1+);[methyl-(3-methylphenyl)carbamoyl] sulfate
CID 174313162
3-methylphenol;sulfuric acid
CID 70180616

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylphenyl)sulfamic acid?
The IUPAC name of methyl-(3-methylphenyl)sulfamic acid (CID 67996931) is methyl-(3-methylphenyl)sulfamic acid.
What is the SMILES notation for methyl-(3-methylphenyl)sulfamic acid?
The canonical SMILES for methyl-(3-methylphenyl)sulfamic acid is Cc1cccc(N(C)S(=O)(=O)O)c1.
What is the InChIKey of methyl-(3-methylphenyl)sulfamic acid?
The InChIKey is VEELVVBPIDHJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-7-4-3-5-8(6-7)9(2)13(10,11)12/h3-6H,1-2H3,(H,10,11,12).
What are the key properties of methyl-(3-methylphenyl)sulfamic acid?
methyl-(3-methylphenyl)sulfamic acid has a molecular weight of 201.25 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylphenyl)sulfamic acid is sourced from PubChem (CID 67996931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).