4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid

C29H34O2S — CID 134524624

IUPAC4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
SMILESCCCCC1(CCCCS(=O)O)c2cc(C)ccc2-c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C29H34O2S/c1-4-5-16-29(17-6-7-18-32(30)31)27-19-22(3)10-14-25(27)26-15-13-24(20-28(26)29)23-11-8-21(2)9-12-23/h8-15,19-20H,4-7,16-18H2,1-3H3,(H,30,31)
InChIKeyQPQQAGDMBHLHEM-UHFFFAOYSA-N
MW446.66 g/mol
LogP7.82
Rot. Bonds9

About 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid

4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid (PubChem CID 134524624) has the molecular formula C29H34O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid.

Molecular Properties

Compound Name4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
PubChem CID134524624
Molecular FormulaC29H34O2S
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
SMILESCCCCC1(CCCCS(=O)O)c2cc(C)ccc2-c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C29H34O2S/c1-4-5-16-29(17-6-7-18-32(30)31)27-19-22(3)10-14-25(27)26-15-13-24(20-28(26)29)23-11-8-21(2)9-12-23/h8-15,19-20H,4-7,16-18H2,1-3H3,(H,30,31)
InChIKeyQPQQAGDMBHLHEM-UHFFFAOYSA-N
XLogP7.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic 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

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
CID 159194802
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol
CID 58647271

Frequently Asked Questions

What is the IUPAC name of 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid?
The IUPAC name of 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid (CID 134524624) is 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid.
What is the SMILES notation for 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid?
The canonical SMILES for 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid is CCCCC1(CCCCS(=O)O)c2cc(C)ccc2-c2ccc(-c3ccc(C)cc3)cc21.
What is the InChIKey of 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid?
The InChIKey is QPQQAGDMBHLHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O2S/c1-4-5-16-29(17-6-7-18-32(30)31)27-19-22(3)10-14-25(27)26-15-13-24(20-28(26)29)23-11-8-21(2)9-12-23/h8-15,19-20H,4-7,16-18H2,1-3H3,(H,30,31).
What are the key properties of 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid?
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid has a molecular weight of 446.66 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid is sourced from PubChem (CID 134524624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).