[5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

C39H40F2O5S — CID 163297716

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)OCCCCC(F)(F)S(=O)(=O)c4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H40F2O5S/c1-45-36-14-13-32(22-35(36)38-23-26-17-27(24-38)19-28(18-26)25-38)30-9-10-31-21-33(12-11-29(31)20-30)37(42)46-16-6-5-15-39(40,41)47(43,44)34-7-3-2-4-8-34/h2-4,7-14,20-22,26-28H,5-6,15-19,23-25H2,1H3
InChIKeyACFRCFASSYPUDA-UHFFFAOYSA-N
MW658.81 g/mol
LogP9.38
Rot. Bonds11

About [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

[5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (PubChem CID 163297716) has the molecular formula C39H40F2O5S and a molecular weight of 658.81 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID163297716
Molecular FormulaC39H40F2O5S
Molecular Weight658.81 g/mol
Exact Mass658.26
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)OCCCCC(F)(F)S(=O)(=O)c4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H40F2O5S/c1-45-36-14-13-32(22-35(36)38-23-26-17-27(24-38)19-28(18-26)25-38)30-9-10-31-21-33(12-11-29(31)20-30)37(42)46-16-6-5-15-39(40,41)47(43,44)34-7-3-2-4-8-34/h2-4,7-14,20-22,26-28H,5-6,15-19,23-25H2,1H3
InChIKeyACFRCFASSYPUDA-UHFFFAOYSA-N
XLogP9.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
[(1S)-1-naphthalen-2-ylethyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970235
Ro 46-8515
CID 160370
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
6-[(3-Adamantyl-4-methoxyphenyl)]-2-naphthoic Acid Ethyl Ester
CID 125282174
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 21583028
Benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10508118
Methyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10745112
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
Methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768153
Benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 18768162
Ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768167

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (CID 163297716) is [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is COc1ccc(-c2ccc3cc(C(=O)OCCCCC(F)(F)S(=O)(=O)c4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The InChIKey is ACFRCFASSYPUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2O5S/c1-45-36-14-13-32(22-35(36)38-23-26-17-27(24-38)19-28(18-26)25-38)30-9-10-31-21-33(12-11-29(31)20-30)37(42)46-16-6-5-15-39(40,41)47(43,44)34-7-3-2-4-8-34/h2-4,7-14,20-22,26-28H,5-6,15-19,23-25H2,1H3.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
[5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate has a molecular weight of 658.81 g/mol, XLogP of 9.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 163297716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).