pentylsulfamoylformic acid

C6H13NO4S — CID 87632774

IUPACpentylsulfamoylformic acid
SMILESCCCCCNS(=O)(=O)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-2-3-4-5-7-12(10,11)6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyNDPPHNKUVVLYQU-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.77
Rot. Bonds5

About pentylsulfamoylformic acid

pentylsulfamoylformic acid (PubChem CID 87632774) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is pentylsulfamoylformic acid.

Molecular Properties

Compound Namepentylsulfamoylformic acid
PubChem CID87632774
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Namepentylsulfamoylformic acid
SMILESCCCCCNS(=O)(=O)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-2-3-4-5-7-12(10,11)6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyNDPPHNKUVVLYQU-UHFFFAOYSA-N
XLogP0.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174542033
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CID 4605614
N,N'-dihexadecylmethanedisulfonamide
CID 140586841
7-(butylsulfonylamino)heptanoic acid
CID 24704780
5-(propylsulfamoylamino)pentanoic acid
CID 114806222
N-octadecylpropane-1-sulfonamide
CID 88827291
azane;1-(sulfamoylamino)pentane
CID 87509026
4-[[butyl(methyl)sulfamoyl]amino]butanoic acid
CID 43361166
carbonic acid;N-hexylhexan-1-amine
CID 174995198
sulfuric acid;tridecane
CID 91872702
8-(ethylsulfonylamino)octanoic acid
CID 21103229
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846

Frequently Asked Questions

What is the IUPAC name of pentylsulfamoylformic acid?
The IUPAC name of pentylsulfamoylformic acid (CID 87632774) is pentylsulfamoylformic acid.
What is the SMILES notation for pentylsulfamoylformic acid?
The canonical SMILES for pentylsulfamoylformic acid is CCCCCNS(=O)(=O)C(=O)O.
What is the InChIKey of pentylsulfamoylformic acid?
The InChIKey is NDPPHNKUVVLYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-2-3-4-5-7-12(10,11)6(8)9/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of pentylsulfamoylformic acid?
pentylsulfamoylformic acid has a molecular weight of 195.24 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfamoylformic acid is sourced from PubChem (CID 87632774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).