dodecyl 3-sulfamoylbenzoate

C19H31NO4S — CID 57216303

IUPACdodecyl 3-sulfamoylbenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-15-24-19(21)17-13-12-14-18(16-17)25(20,22)23/h12-14,16H,2-11,15H2,1H3,(H2,20,22,23)
InChIKeyIILXQBCSZCASRB-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.41
Rot. Bonds13

About dodecyl 3-sulfamoylbenzoate

dodecyl 3-sulfamoylbenzoate (PubChem CID 57216303) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is dodecyl 3-sulfamoylbenzoate.

Molecular Properties

Compound Namedodecyl 3-sulfamoylbenzoate
PubChem CID57216303
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Namedodecyl 3-sulfamoylbenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-15-24-19(21)17-13-12-14-18(16-17)25(20,22)23/h12-14,16H,2-11,15H2,1H3,(H2,20,22,23)
InChIKeyIILXQBCSZCASRB-UHFFFAOYSA-N
XLogP4.41
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.41
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

3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
heptyl 3-chlorosulfonylbenzoate
CID 65374308
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
octadecyl 3-(trifluoromethyl)benzoate
CID 605694

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-sulfamoylbenzoate?
The IUPAC name of dodecyl 3-sulfamoylbenzoate (CID 57216303) is dodecyl 3-sulfamoylbenzoate.
What is the SMILES notation for dodecyl 3-sulfamoylbenzoate?
The canonical SMILES for dodecyl 3-sulfamoylbenzoate is CCCCCCCCCCCCOC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of dodecyl 3-sulfamoylbenzoate?
The InChIKey is IILXQBCSZCASRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-15-24-19(21)17-13-12-14-18(16-17)25(20,22)23/h12-14,16H,2-11,15H2,1H3,(H2,20,22,23).
What are the key properties of dodecyl 3-sulfamoylbenzoate?
dodecyl 3-sulfamoylbenzoate has a molecular weight of 369.53 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-sulfamoylbenzoate is sourced from PubChem (CID 57216303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).