pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride

C80H110F10O10S5 — CID 173376037

IUPACpentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
SMILESCCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H21FO2S.5FH/c5*1-2-3-11-4-6-12(7-5-11)16(18)19-13-8-9-15(20)14(17)10-13;;;;;/h5*8-12,20H,2-7H2,1H3;5*1H
InChIKeyXMCDMVSOGBAFID-UHFFFAOYSA-N
MW1582.06 g/mol
LogP23.89
Rot. Bonds20

About pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride

pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride (PubChem CID 173376037) has the molecular formula C80H110F10O10S5 and a molecular weight of 1582.06 g/mol. Its IUPAC name is pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride.

Molecular Properties

Compound Namepentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
PubChem CID173376037
Molecular FormulaC80H110F10O10S5
Molecular Weight1582.06 g/mol
Exact Mass1580.65
IUPAC Namepentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
SMILESCCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H21FO2S.5FH/c5*1-2-3-11-4-6-12(7-5-11)16(18)19-13-8-9-15(20)14(17)10-13;;;;;/h5*8-12,20H,2-7H2,1H3;5*1H
InChIKeyXMCDMVSOGBAFID-UHFFFAOYSA-N
XLogP23.89
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.06
LogP ≤ 523.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride?
The IUPAC name of pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride (CID 173376037) is pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride.
What is the SMILES notation for pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride?
The canonical SMILES for pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride is CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.CCCC1CCC(C(=O)Oc2ccc(S)c(F)c2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride?
The InChIKey is XMCDMVSOGBAFID-UHFFFAOYSA-N. The full InChI is InChI=1S/5C16H21FO2S.5FH/c5*1-2-3-11-4-6-12(7-5-11)16(18)19-13-8-9-15(20)14(17)10-13;;;;;/h5*8-12,20H,2-7H2,1H3;5*1H.
What are the key properties of pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride?
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride has a molecular weight of 1582.06 g/mol, XLogP of 23.89, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride is sourced from PubChem (CID 173376037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).