[10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate

C34H34O4S — CID 139894832

IUPAC[10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate
SMILESO=C(Oc1c2ccccc2c(OC(=O)C2CCCCC2)c2cc(Sc3ccccc3)ccc12)C1CCCCC1
InChIInChI=1S/C34H34O4S/c35-33(23-12-4-1-5-13-23)37-31-27-18-10-11-19-28(27)32(38-34(36)24-14-6-2-7-15-24)30-22-26(20-21-29(30)31)39-25-16-8-3-9-17-25/h3,8-11,16-24H,1-2,4-7,12-15H2
InChIKeySXJAPLNAMKRYAU-UHFFFAOYSA-N
MW538.71 g/mol
LogP9.12
Rot. Bonds6

About [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate

[10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate (PubChem CID 139894832) has the molecular formula C34H34O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate
PubChem CID139894832
Molecular FormulaC34H34O4S
Molecular Weight538.71 g/mol
Exact Mass538.22
IUPAC Name[10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate
SMILESO=C(Oc1c2ccccc2c(OC(=O)C2CCCCC2)c2cc(Sc3ccccc3)ccc12)C1CCCCC1
InChIInChI=1S/C34H34O4S/c35-33(23-12-4-1-5-13-23)37-31-27-18-10-11-19-28(27)32(38-34(36)24-14-6-2-7-15-24)30-22-26(20-21-29(30)31)39-25-16-8-3-9-17-25/h3,8-11,16-24H,1-2,4-7,12-15H2
InChIKeySXJAPLNAMKRYAU-UHFFFAOYSA-N
XLogP9.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S,4aR,5S,8aR)-5-[2-[5,8-bis(phenylmethoxy)naphthalen-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44436755
methyl (1S,4aR,5S,8aR)-5-[2-[5,8-bis(phenylmethoxy)naphthalen-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44436754
methyl (1S,4aS,8aR)-5-[2-[5,8-bis(phenylmethoxy)naphthalen-2-yl]ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 44436776
[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 89023154
[2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 123894626
[10-(2-Fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate
CID 139894910
[4-(9,10-Dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium
CID 140600605
4-[4-(7-Prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate
CID 155241702
[4-(7-Prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate
CID 155241710
1-[3,5-Dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 171922660
2,3-Diheptyl-9,10-diheptanoyloxyanthracene
CID 129721293
2,3,6,7-Tetraheptyl-9,10-diheptanoyloxyanthracene
CID 129721308

Frequently Asked Questions

What is the IUPAC name of [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate?
The IUPAC name of [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate (CID 139894832) is [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate.
What is the SMILES notation for [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate?
The canonical SMILES for [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate is O=C(Oc1c2ccccc2c(OC(=O)C2CCCCC2)c2cc(Sc3ccccc3)ccc12)C1CCCCC1.
What is the InChIKey of [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate?
The InChIKey is SXJAPLNAMKRYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4S/c35-33(23-12-4-1-5-13-23)37-31-27-18-10-11-19-28(27)32(38-34(36)24-14-6-2-7-15-24)30-22-26(20-21-29(30)31)39-25-16-8-3-9-17-25/h3,8-11,16-24H,1-2,4-7,12-15H2.
What are the key properties of [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate?
[10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate has a molecular weight of 538.71 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate is sourced from PubChem (CID 139894832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).