9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate

C26H36O4S — CID 154449361

IUPAC9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCC2c3ccccc3OCC2C)cc1
InChIInChI=1S/C26H36O4S/c1-21-15-17-23(18-16-21)31(27,28)30-19-11-7-5-3-4-6-8-12-24-22(2)20-29-26-14-10-9-13-25(24)26/h9-10,13-18,22,24H,3-8,11-12,19-20H2,1-2H3
InChIKeyVXPGNRMLGSABBM-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.63
Rot. Bonds12

About 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate

9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate (PubChem CID 154449361) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate
PubChem CID154449361
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCC2c3ccccc3OCC2C)cc1
InChIInChI=1S/C26H36O4S/c1-21-15-17-23(18-16-21)31(27,28)30-19-11-7-5-3-4-6-8-12-24-22(2)20-29-26-14-10-9-13-25(24)26/h9-10,13-18,22,24H,3-8,11-12,19-20H2,1-2H3
InChIKeyVXPGNRMLGSABBM-UHFFFAOYSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 23247673
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731

Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate?
The IUPAC name of 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate (CID 154449361) is 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate?
The canonical SMILES for 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCC2c3ccccc3OCC2C)cc1.
What is the InChIKey of 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate?
The InChIKey is VXPGNRMLGSABBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4S/c1-21-15-17-23(18-16-21)31(27,28)30-19-11-7-5-3-4-6-8-12-24-22(2)20-29-26-14-10-9-13-25(24)26/h9-10,13-18,22,24H,3-8,11-12,19-20H2,1-2H3.
What are the key properties of 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate?
9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate has a molecular weight of 444.64 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 154449361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).