5-fluorosulfonyl-2-hexadecoxybenzoyl chloride

C23H36ClFO4S — CID 4655387

IUPAC5-fluorosulfonyl-2-hexadecoxybenzoyl chloride
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)Cl
InChIInChI=1S/C23H36ClFO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(25,27)28)19-21(22)23(24)26/h16-17,19H,2-15,18H2,1H3
InChIKeyZNLPDKJASGHDSQ-UHFFFAOYSA-N
MW463.06 g/mol
LogP7.58
Rot. Bonds18

About 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride

5-fluorosulfonyl-2-hexadecoxybenzoyl chloride (PubChem CID 4655387) has the molecular formula C23H36ClFO4S and a molecular weight of 463.06 g/mol. Its IUPAC name is 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride.

Molecular Properties

Compound Name5-fluorosulfonyl-2-hexadecoxybenzoyl chloride
PubChem CID4655387
Molecular FormulaC23H36ClFO4S
Molecular Weight463.06 g/mol
Exact Mass462.20
IUPAC Name5-fluorosulfonyl-2-hexadecoxybenzoyl chloride
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)Cl
InChIInChI=1S/C23H36ClFO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(25,27)28)19-21(22)23(24)26/h16-17,19H,2-15,18H2,1H3
InChIKeyZNLPDKJASGHDSQ-UHFFFAOYSA-N
XLogP7.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.06
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride?
The IUPAC name of 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride (CID 4655387) is 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride.
What is the SMILES notation for 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride?
The canonical SMILES for 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)Cl.
What is the InChIKey of 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride?
The InChIKey is ZNLPDKJASGHDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClFO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(25,27)28)19-21(22)23(24)26/h16-17,19H,2-15,18H2,1H3.
What are the key properties of 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride?
5-fluorosulfonyl-2-hexadecoxybenzoyl chloride has a molecular weight of 463.06 g/mol, XLogP of 7.58, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorosulfonyl-2-hexadecoxybenzoyl chloride is sourced from PubChem (CID 4655387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).