1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione

C30H38F2O4S2 — CID 18970720

IUPAC1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
SMILESCCCCCCCCSc1c(F)c2c(c(F)c1SCCCCCCCC)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C30H38F2O4S2/c1-3-5-7-9-11-13-17-37-29-25(31)23-24(26(32)30(29)38-18-14-12-10-8-6-4-2)28(36)22-20(34)16-15-19(33)21(22)27(23)35/h15-16,33-34H,3-14,17-18H2,1-2H3
InChIKeyQSBDOGOUWXHYCI-UHFFFAOYSA-N
MW564.76 g/mol
LogP9.06
Rot. Bonds16

About 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione

1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione (PubChem CID 18970720) has the molecular formula C30H38F2O4S2 and a molecular weight of 564.76 g/mol. Its IUPAC name is 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
PubChem CID18970720
Molecular FormulaC30H38F2O4S2
Molecular Weight564.76 g/mol
Exact Mass564.22
IUPAC Name1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
SMILESCCCCCCCCSc1c(F)c2c(c(F)c1SCCCCCCCC)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C30H38F2O4S2/c1-3-5-7-9-11-13-17-37-29-25(31)23-24(26(32)30(29)38-18-14-12-10-8-6-4-2)28(36)22-20(34)16-15-19(33)21(22)27(23)35/h15-16,33-34H,3-14,17-18H2,1-2H3
InChIKeyQSBDOGOUWXHYCI-UHFFFAOYSA-N
XLogP9.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
CID 18970642
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
2-tetracosylsulfanylphenol
CID 139712021
1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione
CID 18970674
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
5-(2-ethoxyethyl)-1,2,3,4-tetrafluoro-8-hydroxyanthracene-9,10-dione
CID 139704040
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
6-octylsulfanylpyridin-3-ol
CID 25140722

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione (CID 18970720) is 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione is CCCCCCCCSc1c(F)c2c(c(F)c1SCCCCCCCC)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione?
The InChIKey is QSBDOGOUWXHYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O4S2/c1-3-5-7-9-11-13-17-37-29-25(31)23-24(26(32)30(29)38-18-14-12-10-8-6-4-2)28(36)22-20(34)16-15-19(33)21(22)27(23)35/h15-16,33-34H,3-14,17-18H2,1-2H3.
What are the key properties of 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione?
1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione has a molecular weight of 564.76 g/mol, XLogP of 9.06, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 18970720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).