2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane

C25H26NO4S- — CID 167657843

IUPAC2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
SMILESCC(C)C.COc1cc2c(cc1S(=O)[O-])C(=O)C1=C(Cc3cc(C#N)ccc31)C2(C)C
InChIInChI=1S/C21H17NO4S.C4H10/c1-21(2)15-9-17(26-3)18(27(24)25)8-14(15)20(23)19-13-5-4-11(10-22)6-12(13)7-16(19)21;1-4(2)3/h4-6,8-9H,7H2,1-3H3,(H,24,25);4H,1-3H3/p-1
InChIKeyQBLBGEZIEQNEML-UHFFFAOYSA-M
MW436.55 g/mol
LogP4.95
Rot. Bonds2

About 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane

2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane (PubChem CID 167657843) has the molecular formula C25H26NO4S- and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane.

Molecular Properties

Compound Name2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
PubChem CID167657843
Molecular FormulaC25H26NO4S-
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC Name2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
SMILESCC(C)C.COc1cc2c(cc1S(=O)[O-])C(=O)C1=C(Cc3cc(C#N)ccc31)C2(C)C
InChIInChI=1S/C21H17NO4S.C4H10/c1-21(2)15-9-17(26-3)18(27(24)25)8-14(15)20(23)19-13-5-4-11(10-22)6-12(13)7-16(19)21;1-4(2)3/h4-6,8-9H,7H2,1-3H3,(H,24,25);4H,1-3H3/p-1
InChIKeyQBLBGEZIEQNEML-UHFFFAOYSA-M
XLogP4.95
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane with MolForge

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Related Compounds

7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
CID 149211222
2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
CID 149207171
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159422328
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
CID 146832312
7-ethenyl-10,10-dimethyl-8-morpholin-4-yl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147714157
8-(4-cyclobutylpiperazin-1-yl)-7-(2-methoxyethoxy)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147139191

Frequently Asked Questions

What is the IUPAC name of 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane?
The IUPAC name of 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane (CID 167657843) is 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane.
What is the SMILES notation for 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane?
The canonical SMILES for 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane is CC(C)C.COc1cc2c(cc1S(=O)[O-])C(=O)C1=C(Cc3cc(C#N)ccc31)C2(C)C.
What is the InChIKey of 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane?
The InChIKey is QBLBGEZIEQNEML-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17NO4S.C4H10/c1-21(2)15-9-17(26-3)18(27(24)25)8-14(15)20(23)19-13-5-4-11(10-22)6-12(13)7-16(19)21;1-4(2)3/h4-6,8-9H,7H2,1-3H3,(H,24,25);4H,1-3H3/p-1.
What are the key properties of 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane?
2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane has a molecular weight of 436.55 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane is sourced from PubChem (CID 167657843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).