10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C24H27F9O4S2 — CID 173242879

IUPAC10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCCCOc1c2c(c(S)c3ccccc13)C(C)CCC2C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H26OS.C4HF9O3S/c1-4-5-12-21-19-15-8-6-7-9-16(15)20(22)18-14(3)11-10-13(2)17(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-9,13-14,22H,4-5,10-12H2,1-3H3;(H,14,15,16)
InChIKeyIIFHZRHLDIGMLE-UHFFFAOYSA-N
MW614.59 g/mol
LogP8.61
Rot. Bonds7

About 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 173242879) has the molecular formula C24H27F9O4S2 and a molecular weight of 614.59 g/mol. Its IUPAC name is 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID173242879
Molecular FormulaC24H27F9O4S2
Molecular Weight614.59 g/mol
Exact Mass614.12
IUPAC Name10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCCCOc1c2c(c(S)c3ccccc13)C(C)CCC2C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H26OS.C4HF9O3S/c1-4-5-12-21-19-15-8-6-7-9-16(15)20(22)18-14(3)11-10-13(2)17(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-9,13-14,22H,4-5,10-12H2,1-3H3;(H,14,15,16)
InChIKeyIIFHZRHLDIGMLE-UHFFFAOYSA-N
XLogP8.61
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Ethoxynaphthalene-1-sulfonic acid
CID 18724528
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
4-(Benzyloxy)naphthalene-1-sulfonic acid
CID 16105797
4-(2,2-Difluoroethoxy)naphthalene-1-sulfonyl chloride
CID 54595382
10-Methylsulfinyl-1-(2,2,2-trifluoroethoxy)phenanthrene
CID 177588038
[Difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate
CID 19004014
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954515
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954566
3-(1-Butoxynaphthalen-2-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22020613
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023871

Frequently Asked Questions

What is the IUPAC name of 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 173242879) is 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCCCOc1c2c(c(S)c3ccccc13)C(C)CCC2C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is IIFHZRHLDIGMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS.C4HF9O3S/c1-4-5-12-21-19-15-8-6-7-9-16(15)20(22)18-14(3)11-10-13(2)17(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-9,13-14,22H,4-5,10-12H2,1-3H3;(H,14,15,16).
What are the key properties of 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 614.59 g/mol, XLogP of 8.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butoxy-1,4-dimethyl-1,2,3,4-tetrahydroanthracene-9-thiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 173242879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).