2-sulfonylethylcarbamic acid

C3H5NO4S — CID 87077044

IUPAC2-sulfonylethylcarbamic acid
SMILESO=C(O)NCC=S(=O)=O
InChIInChI=1S/C3H5NO4S/c5-3(6)4-1-2-9(7)8/h2,4H,1H2,(H,5,6)
InChIKeyWDCWTGXNMJVUFW-UHFFFAOYSA-N
MW151.14 g/mol
LogP-1.06
Rot. Bonds2

About 2-sulfonylethylcarbamic acid

2-sulfonylethylcarbamic acid (PubChem CID 87077044) has the molecular formula C3H5NO4S and a molecular weight of 151.14 g/mol. Its IUPAC name is 2-sulfonylethylcarbamic acid.

Molecular Properties

Compound Name2-sulfonylethylcarbamic acid
PubChem CID87077044
Molecular FormulaC3H5NO4S
Molecular Weight151.14 g/mol
Exact Mass150.99
IUPAC Name2-sulfonylethylcarbamic acid
SMILESO=C(O)NCC=S(=O)=O
InChIInChI=1S/C3H5NO4S/c5-3(6)4-1-2-9(7)8/h2,4H,1H2,(H,5,6)
InChIKeyWDCWTGXNMJVUFW-UHFFFAOYSA-N
XLogP-1.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonylethylcarbamic acid?
The IUPAC name of 2-sulfonylethylcarbamic acid (CID 87077044) is 2-sulfonylethylcarbamic acid.
What is the SMILES notation for 2-sulfonylethylcarbamic acid?
The canonical SMILES for 2-sulfonylethylcarbamic acid is O=C(O)NCC=S(=O)=O.
What is the InChIKey of 2-sulfonylethylcarbamic acid?
The InChIKey is WDCWTGXNMJVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO4S/c5-3(6)4-1-2-9(7)8/h2,4H,1H2,(H,5,6).
What are the key properties of 2-sulfonylethylcarbamic acid?
2-sulfonylethylcarbamic acid has a molecular weight of 151.14 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonylethylcarbamic acid is sourced from PubChem (CID 87077044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).