4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride

C13H16ClFO3S — CID 130229293

IUPAC4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride
SMILESCOC1CCC(F)(c2ccc(S(=O)(=O)Cl)cc2)CC1
InChIInChI=1S/C13H16ClFO3S/c1-18-11-6-8-13(15,9-7-11)10-2-4-12(5-3-10)19(14,16)17/h2-5,11H,6-9H2,1H3
InChIKeyDZPJRJRULPQADP-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.37
Rot. Bonds3

About 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride

4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride (PubChem CID 130229293) has the molecular formula C13H16ClFO3S and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride
PubChem CID130229293
Molecular FormulaC13H16ClFO3S
Molecular Weight306.79 g/mol
Exact Mass306.05
IUPAC Name4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride
SMILESCOC1CCC(F)(c2ccc(S(=O)(=O)Cl)cc2)CC1
InChIInChI=1S/C13H16ClFO3S/c1-18-11-6-8-13(15,9-7-11)10-2-4-12(5-3-10)19(14,16)17/h2-5,11H,6-9H2,1H3
InChIKeyDZPJRJRULPQADP-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride?
The IUPAC name of 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride (CID 130229293) is 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride is COC1CCC(F)(c2ccc(S(=O)(=O)Cl)cc2)CC1.
What is the InChIKey of 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride?
The InChIKey is DZPJRJRULPQADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3S/c1-18-11-6-8-13(15,9-7-11)10-2-4-12(5-3-10)19(14,16)17/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride?
4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride has a molecular weight of 306.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoro-4-methoxycyclohexyl)benzenesulfonyl chloride is sourced from PubChem (CID 130229293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).