2-heptoxycarbonylbenzenesulfonic acid

C14H20O5S — CID 18786841

IUPAC2-heptoxycarbonylbenzenesulfonic acid
SMILESCCCCCCCOC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H20O5S/c1-2-3-4-5-8-11-19-14(15)12-9-6-7-10-13(12)20(16,17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17,18)
InChIKeySXRNPGKZUSTSQC-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.06
Rot. Bonds8

About 2-heptoxycarbonylbenzenesulfonic acid

2-heptoxycarbonylbenzenesulfonic acid (PubChem CID 18786841) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-heptoxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-heptoxycarbonylbenzenesulfonic acid
PubChem CID18786841
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2-heptoxycarbonylbenzenesulfonic acid
SMILESCCCCCCCOC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H20O5S/c1-2-3-4-5-8-11-19-14(15)12-9-6-7-10-13(12)20(16,17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17,18)
InChIKeySXRNPGKZUSTSQC-UHFFFAOYSA-N
XLogP3.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-heptoxycarbonylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl 2-sulfamoylbenzoate
CID 139665617
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
heptyl 2-chlorosulfonylbenzoate
CID 87744508
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
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

Frequently Asked Questions

What is the IUPAC name of 2-heptoxycarbonylbenzenesulfonic acid?
The IUPAC name of 2-heptoxycarbonylbenzenesulfonic acid (CID 18786841) is 2-heptoxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 2-heptoxycarbonylbenzenesulfonic acid?
The canonical SMILES for 2-heptoxycarbonylbenzenesulfonic acid is CCCCCCCOC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-heptoxycarbonylbenzenesulfonic acid?
The InChIKey is SXRNPGKZUSTSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-2-3-4-5-8-11-19-14(15)12-9-6-7-10-13(12)20(16,17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17,18).
What are the key properties of 2-heptoxycarbonylbenzenesulfonic acid?
2-heptoxycarbonylbenzenesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 18786841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).