heptyl 2-chlorosulfonylbenzoate

C14H19ClO4S — CID 87744508

IUPACheptyl 2-chlorosulfonylbenzoate
SMILESCCCCCCCOC(=O)c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO4S/c1-2-3-4-5-8-11-19-14(16)12-9-6-7-10-13(12)20(15,17)18/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyPTQIQHRHABZKEV-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.74
Rot. Bonds8

About heptyl 2-chlorosulfonylbenzoate

heptyl 2-chlorosulfonylbenzoate (PubChem CID 87744508) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is heptyl 2-chlorosulfonylbenzoate.

Molecular Properties

Compound Nameheptyl 2-chlorosulfonylbenzoate
PubChem CID87744508
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Nameheptyl 2-chlorosulfonylbenzoate
SMILESCCCCCCCOC(=O)c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO4S/c1-2-3-4-5-8-11-19-14(16)12-9-6-7-10-13(12)20(15,17)18/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyPTQIQHRHABZKEV-UHFFFAOYSA-N
XLogP3.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.74
H-Bond Donors ≤ 50
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
decyl 2-sulfamoylbenzoate
CID 139665617
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
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
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of heptyl 2-chlorosulfonylbenzoate?
The IUPAC name of heptyl 2-chlorosulfonylbenzoate (CID 87744508) is heptyl 2-chlorosulfonylbenzoate.
What is the SMILES notation for heptyl 2-chlorosulfonylbenzoate?
The canonical SMILES for heptyl 2-chlorosulfonylbenzoate is CCCCCCCOC(=O)c1ccccc1S(=O)(=O)Cl.
What is the InChIKey of heptyl 2-chlorosulfonylbenzoate?
The InChIKey is PTQIQHRHABZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-2-3-4-5-8-11-19-14(16)12-9-6-7-10-13(12)20(15,17)18/h6-7,9-10H,2-5,8,11H2,1H3.
What are the key properties of heptyl 2-chlorosulfonylbenzoate?
heptyl 2-chlorosulfonylbenzoate has a molecular weight of 318.82 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-chlorosulfonylbenzoate is sourced from PubChem (CID 87744508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).