[3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid

C10H15NO4S — CID 150174880

IUPAC[3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid
SMILESCOCc1c(C)ccc(NS(=O)(=O)O)c1C
InChIInChI=1S/C10H15NO4S/c1-7-4-5-10(11-16(12,13)14)8(2)9(7)6-15-3/h4-5,11H,6H2,1-3H3,(H,12,13,14)
InChIKeyFKEXNXRKNVMGLS-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.66
Rot. Bonds4

About [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid

[3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid (PubChem CID 150174880) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid.

Molecular Properties

Compound Name[3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid
PubChem CID150174880
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name[3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid
SMILESCOCc1c(C)ccc(NS(=O)(=O)O)c1C
InChIInChI=1S/C10H15NO4S/c1-7-4-5-10(11-16(12,13)14)8(2)9(7)6-15-3/h4-5,11H,6H2,1-3H3,(H,12,13,14)
InChIKeyFKEXNXRKNVMGLS-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid?
The IUPAC name of [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid (CID 150174880) is [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid.
What is the SMILES notation for [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid?
The canonical SMILES for [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid is COCc1c(C)ccc(NS(=O)(=O)O)c1C.
What is the InChIKey of [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid?
The InChIKey is FKEXNXRKNVMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-7-4-5-10(11-16(12,13)14)8(2)9(7)6-15-3/h4-5,11H,6H2,1-3H3,(H,12,13,14).
What are the key properties of [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid?
[3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid has a molecular weight of 245.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-2,4-dimethylphenyl]sulfamic acid is sourced from PubChem (CID 150174880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).