decyl 2-sulfamoylbenzoate

C17H27NO4S — CID 139665617

IUPACdecyl 2-sulfamoylbenzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C17H27NO4S/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)23(18,20)21/h9-10,12-13H,2-8,11,14H2,1H3,(H2,18,20,21)
InChIKeyRBUSXZXDMCSLNP-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.63
Rot. Bonds11

About decyl 2-sulfamoylbenzoate

decyl 2-sulfamoylbenzoate (PubChem CID 139665617) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is decyl 2-sulfamoylbenzoate.

Molecular Properties

Compound Namedecyl 2-sulfamoylbenzoate
PubChem CID139665617
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Namedecyl 2-sulfamoylbenzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C17H27NO4S/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)23(18,20)21/h9-10,12-13H,2-8,11,14H2,1H3,(H2,18,20,21)
InChIKeyRBUSXZXDMCSLNP-UHFFFAOYSA-N
XLogP3.63
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
heptyl 2-chlorosulfonylbenzoate
CID 87744508
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
hexyl 2-hydroxybenzoate
CID 22629
icosyl 2-hydroxybenzoate
CID 19044963

Frequently Asked Questions

What is the IUPAC name of decyl 2-sulfamoylbenzoate?
The IUPAC name of decyl 2-sulfamoylbenzoate (CID 139665617) is decyl 2-sulfamoylbenzoate.
What is the SMILES notation for decyl 2-sulfamoylbenzoate?
The canonical SMILES for decyl 2-sulfamoylbenzoate is CCCCCCCCCCOC(=O)c1ccccc1S(N)(=O)=O.
What is the InChIKey of decyl 2-sulfamoylbenzoate?
The InChIKey is RBUSXZXDMCSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)23(18,20)21/h9-10,12-13H,2-8,11,14H2,1H3,(H2,18,20,21).
What are the key properties of decyl 2-sulfamoylbenzoate?
decyl 2-sulfamoylbenzoate has a molecular weight of 341.47 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-sulfamoylbenzoate is sourced from PubChem (CID 139665617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).