ethylsulfamic acid;methane

C33H131NO3S — CID 161279958

IUPACethylsulfamic acid;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCNS(=O)(=O)O
InChIInChI=1S/C2H7NO3S.31CH4/c1-2-3-7(4,5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,2H2,1H3,(H,4,5,6);31*1H4
InChIKeyVEYIVYBFCHHMJG-UHFFFAOYSA-N
MW622.48 g/mol
LogP19.12
Rot. Bonds2

About ethylsulfamic acid;methane

ethylsulfamic acid;methane (PubChem CID 161279958) has the molecular formula C33H131NO3S and a molecular weight of 622.48 g/mol. Its IUPAC name is ethylsulfamic acid;methane.

Molecular Properties

Compound Nameethylsulfamic acid;methane
PubChem CID161279958
Molecular FormulaC33H131NO3S
Molecular Weight622.48 g/mol
Exact Mass621.98
IUPAC Nameethylsulfamic acid;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCNS(=O)(=O)O
InChIInChI=1S/C2H7NO3S.31CH4/c1-2-3-7(4,5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,2H2,1H3,(H,4,5,6);31*1H4
InChIKeyVEYIVYBFCHHMJG-UHFFFAOYSA-N
XLogP19.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 519.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethylsulfamic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(hydroxy-oxo-propylidene-λ6-sulfanyl)ethanamine
CID 56635457
N-[dihydroxy(methyl)-λ4-sulfanyl]ethanamine
CID 123866040
hydroxymethylsulfamic acid
CID 23160175
methane;methanesulfonic acid
CID 87535456
butane;sulfuric acid;zinc
CID 175431012
(ethylsulfamoylamino)methanol
CID 117126069
butane;ethanesulfonic acid;propane
CID 174496199
ethanol;hydrazine;sulfuric acid
CID 158277284
2-methylsulfanylethylsulfamic acid
CID 174221380
2-(ethylamino)ethane-1,1-disulfonic acid
CID 154166868
acetic acid;N-ethylsulfamoyl fluoride
CID 175435767
2-ethoxypropylsulfamic acid
CID 174221196

Frequently Asked Questions

What is the IUPAC name of ethylsulfamic acid;methane?
The IUPAC name of ethylsulfamic acid;methane (CID 161279958) is ethylsulfamic acid;methane.
What is the SMILES notation for ethylsulfamic acid;methane?
The canonical SMILES for ethylsulfamic acid;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCNS(=O)(=O)O.
What is the InChIKey of ethylsulfamic acid;methane?
The InChIKey is VEYIVYBFCHHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S.31CH4/c1-2-3-7(4,5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,2H2,1H3,(H,4,5,6);31*1H4.
What are the key properties of ethylsulfamic acid;methane?
ethylsulfamic acid;methane has a molecular weight of 622.48 g/mol, XLogP of 19.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfamic acid;methane is sourced from PubChem (CID 161279958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).