methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate

C10H15NO8S2 — CID 88837108

IUPACmethanedisulfonic acid;(3-methylphenyl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C)c1.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/C9H11NO2.CH4O6S2/c1-7-4-3-5-8(6-7)12-9(11)10-2;2-8(3,4)1-9(5,6)7/h3-6H,1-2H3,(H,10,11);1H2,(H,2,3,4)(H,5,6,7)
InChIKeyZURIXUKDFBMCES-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.43
Rot. Bonds3

About methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate

methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate (PubChem CID 88837108) has the molecular formula C10H15NO8S2 and a molecular weight of 341.36 g/mol. Its IUPAC name is methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate.

Molecular Properties

Compound Namemethanedisulfonic acid;(3-methylphenyl) N-methylcarbamate
PubChem CID88837108
Molecular FormulaC10H15NO8S2
Molecular Weight341.36 g/mol
Exact Mass341.02
IUPAC Namemethanedisulfonic acid;(3-methylphenyl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C)c1.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/C9H11NO2.CH4O6S2/c1-7-4-3-5-8(6-7)12-9(11)10-2;2-8(3,4)1-9(5,6)7/h3-6H,1-2H3,(H,10,11);1H2,(H,2,3,4)(H,5,6,7)
InChIKeyZURIXUKDFBMCES-UHFFFAOYSA-N
XLogP0.43
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
CID 67592922
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
CID 69157516
(3-methylphenyl) N-benzoylcarbamate
CID 790837
(3-methylphenyl) N-(cyclopentylmethyl)carbamate
CID 141077229
bis(3-methylphenyl) pentanedioate
CID 70246036
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-isocyanophenyl) N-methylcarbamate
CID 54081257
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
(3-dimethylarsanylphenyl) N-methylcarbamate;iodomethane
CID 45050248

Frequently Asked Questions

What is the IUPAC name of methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate?
The IUPAC name of methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate (CID 88837108) is methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate.
What is the SMILES notation for methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate?
The canonical SMILES for methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate is CNC(=O)Oc1cccc(C)c1.O=S(=O)(O)CS(=O)(=O)O.
What is the InChIKey of methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate?
The InChIKey is ZURIXUKDFBMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.CH4O6S2/c1-7-4-3-5-8(6-7)12-9(11)10-2;2-8(3,4)1-9(5,6)7/h3-6H,1-2H3,(H,10,11);1H2,(H,2,3,4)(H,5,6,7).
What are the key properties of methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate?
methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate has a molecular weight of 341.36 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate is sourced from PubChem (CID 88837108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).