(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate

C15H18F2O8S2 — CID 126604209

IUPAC(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
SMILESCCC1(OC(=O)c2cc(OS(=O)(=O)F)cc(OS(=O)(=O)F)c2)CCCCC1
InChIInChI=1S/C15H18F2O8S2/c1-2-15(6-4-3-5-7-15)23-14(18)11-8-12(24-26(16,19)20)10-13(9-11)25-27(17,21)22/h8-10H,2-7H2,1H3
InChIKeyPVCYASZREGHKDS-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.14
Rot. Bonds7

About (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate

(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate (PubChem CID 126604209) has the molecular formula C15H18F2O8S2 and a molecular weight of 428.43 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
PubChem CID126604209
Molecular FormulaC15H18F2O8S2
Molecular Weight428.43 g/mol
Exact Mass428.04
IUPAC Name(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
SMILESCCC1(OC(=O)c2cc(OS(=O)(=O)F)cc(OS(=O)(=O)F)c2)CCCCC1
InChIInChI=1S/C15H18F2O8S2/c1-2-15(6-4-3-5-7-15)23-14(18)11-8-12(24-26(16,19)20)10-13(9-11)25-27(17,21)22/h8-10H,2-7H2,1H3
InChIKeyPVCYASZREGHKDS-UHFFFAOYSA-N
XLogP3.14
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140773884
3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
CID 174249446
(1-ethylcyclopentyl) 3-ethenyl-5-hydroxybenzoate
CID 164960055
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclopentyl) 6-(2,5-dimethylhex-1-en-3-yl)naphthalene-2-carboxylate
CID 123753086
(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
CID 123675780
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
CID 155650683
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate?
The IUPAC name of (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate (CID 126604209) is (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate?
The canonical SMILES for (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate is CCC1(OC(=O)c2cc(OS(=O)(=O)F)cc(OS(=O)(=O)F)c2)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate?
The InChIKey is PVCYASZREGHKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O8S2/c1-2-15(6-4-3-5-7-15)23-14(18)11-8-12(24-26(16,19)20)10-13(9-11)25-27(17,21)22/h8-10H,2-7H2,1H3.
What are the key properties of (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate?
(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate has a molecular weight of 428.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate is sourced from PubChem (CID 126604209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).