1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione

C26H23ClO2S — CID 59690900

IUPAC1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Cl)c2C3=O)cc1
InChIInChI=1S/C26H23ClO2S/c1-2-3-4-5-8-17-13-15-18(16-14-17)30-22-12-7-10-20-24(22)26(29)19-9-6-11-21(27)23(19)25(20)28/h6-7,9-16H,2-5,8H2,1H3
InChIKeyFCVSVGJDHPCLRB-UHFFFAOYSA-N
MW434.99 g/mol
LogP7.39
Rot. Bonds7

About 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione

1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 59690900) has the molecular formula C26H23ClO2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
PubChem CID59690900
Molecular FormulaC26H23ClO2S
Molecular Weight434.99 g/mol
Exact Mass434.11
IUPAC Name1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Cl)c2C3=O)cc1
InChIInChI=1S/C26H23ClO2S/c1-2-3-4-5-8-17-13-15-18(16-14-17)30-22-12-7-10-20-24(22)26(29)19-9-6-11-21(27)23(19)25(20)28/h6-7,9-16H,2-5,8H2,1H3
InChIKeyFCVSVGJDHPCLRB-UHFFFAOYSA-N
XLogP7.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
CID 171457849
1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
CID 171457868
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
CID 171457841
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
CID 171457832
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211797
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
1-decylanthracene-9,10-dione
CID 139845419

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione (CID 59690900) is 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione is CCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Cl)c2C3=O)cc1.
What is the InChIKey of 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is FCVSVGJDHPCLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO2S/c1-2-3-4-5-8-17-13-15-18(16-14-17)30-22-12-7-10-20-24(22)26(29)19-9-6-11-21(27)23(19)25(20)28/h6-7,9-16H,2-5,8H2,1H3.
What are the key properties of 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione?
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 434.99 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 59690900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).