(2-methylsulfonylacetyl)carbamic acid

C4H7NO5S — CID 117126692

IUPAC(2-methylsulfonylacetyl)carbamic acid
SMILESCS(=O)(=O)CC(=O)NC(=O)O
InChIInChI=1S/C4H7NO5S/c1-11(9,10)2-3(6)5-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKeyYKMDPQGCRSWCPJ-UHFFFAOYSA-N
MW181.17 g/mol
LogP-1.17
Rot. Bonds2

About (2-methylsulfonylacetyl)carbamic acid

(2-methylsulfonylacetyl)carbamic acid (PubChem CID 117126692) has the molecular formula C4H7NO5S and a molecular weight of 181.17 g/mol. Its IUPAC name is (2-methylsulfonylacetyl)carbamic acid.

Molecular Properties

Compound Name(2-methylsulfonylacetyl)carbamic acid
PubChem CID117126692
Molecular FormulaC4H7NO5S
Molecular Weight181.17 g/mol
Exact Mass181.00
IUPAC Name(2-methylsulfonylacetyl)carbamic acid
SMILESCS(=O)(=O)CC(=O)NC(=O)O
InChIInChI=1S/C4H7NO5S/c1-11(9,10)2-3(6)5-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKeyYKMDPQGCRSWCPJ-UHFFFAOYSA-N
XLogP-1.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylacetyl)carbamic acid?
The IUPAC name of (2-methylsulfonylacetyl)carbamic acid (CID 117126692) is (2-methylsulfonylacetyl)carbamic acid.
What is the SMILES notation for (2-methylsulfonylacetyl)carbamic acid?
The canonical SMILES for (2-methylsulfonylacetyl)carbamic acid is CS(=O)(=O)CC(=O)NC(=O)O.
What is the InChIKey of (2-methylsulfonylacetyl)carbamic acid?
The InChIKey is YKMDPQGCRSWCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5S/c1-11(9,10)2-3(6)5-4(7)8/h2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of (2-methylsulfonylacetyl)carbamic acid?
(2-methylsulfonylacetyl)carbamic acid has a molecular weight of 181.17 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylacetyl)carbamic acid is sourced from PubChem (CID 117126692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).