3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid

C30H37NO2S — CID 174702518

IUPAC3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1cccc(S(=O)O)c1
InChIInChI=1S/C30H37NO2S/c1-3-5-7-9-12-23-16-18-29-27(20-23)28-21-24(13-10-8-6-4-2)17-19-30(28)31(29)25-14-11-15-26(22-25)34(32)33/h11,14-22H,3-10,12-13H2,1-2H3,(H,32,33)
InChIKeyWCIJAMQEJWKYRT-UHFFFAOYSA-N
MW475.70 g/mol
LogP8.61
Rot. Bonds12

About 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid

3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid (PubChem CID 174702518) has the molecular formula C30H37NO2S and a molecular weight of 475.70 g/mol. Its IUPAC name is 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid
PubChem CID174702518
Molecular FormulaC30H37NO2S
Molecular Weight475.70 g/mol
Exact Mass475.25
IUPAC Name3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1cccc(S(=O)O)c1
InChIInChI=1S/C30H37NO2S/c1-3-5-7-9-12-23-16-18-29-27(20-23)28-21-24(13-10-8-6-4-2)17-19-30(28)31(29)25-14-11-15-26(22-25)34(32)33/h11,14-22H,3-10,12-13H2,1-2H3,(H,32,33)
InChIKeyWCIJAMQEJWKYRT-UHFFFAOYSA-N
XLogP8.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;9-(4-ethenylphenyl)-3,6-dihexylcarbazole
CID 153373641
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole
CID 154973928
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 162009862
9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-(6-pentoxyhexyl)carbazole
CID 59273670
3-methyl-9-[8-[3-(3-octylcarbazol-9-yl)phenyl]dibenzofuran-2-yl]carbazole
CID 126754777
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
1,3-di(tetradecyl)benzene
CID 91053224
5-(2,6-dimethylphenyl)-11-(4-hexylphenyl)-2,8-dimethylindolo[3,2-b]carbazole
CID 129133621
CID 174005636
CID 174005636
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid?
The IUPAC name of 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid (CID 174702518) is 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid.
What is the SMILES notation for 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid?
The canonical SMILES for 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid is CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1cccc(S(=O)O)c1.
What is the InChIKey of 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid?
The InChIKey is WCIJAMQEJWKYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2S/c1-3-5-7-9-12-23-16-18-29-27(20-23)28-21-24(13-10-8-6-4-2)17-19-30(28)31(29)25-14-11-15-26(22-25)34(32)33/h11,14-22H,3-10,12-13H2,1-2H3,(H,32,33).
What are the key properties of 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid?
3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid has a molecular weight of 475.70 g/mol, XLogP of 8.61, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid is sourced from PubChem (CID 174702518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).