[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate

C28H37NO7S — CID 102062034

IUPAC[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate
SMILESCCCCCCCCCCCCNC(=O)c1cccc2c1-c1ccccc1C2COC(=O)OS(=O)(=O)O
InChIInChI=1S/C28H37NO7S/c1-2-3-4-5-6-7-8-9-10-13-19-29-27(30)24-18-14-17-23-25(20-35-28(31)36-37(32,33)34)21-15-11-12-16-22(21)26(23)24/h11-12,14-18,25H,2-10,13,19-20H2,1H3,(H,29,30)(H,32,33,34)
InChIKeyOFRJLDGUOKPWIB-UHFFFAOYSA-N
MW531.67 g/mol
LogP6.41
Rot. Bonds15

About [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate

[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate (PubChem CID 102062034) has the molecular formula C28H37NO7S and a molecular weight of 531.67 g/mol. Its IUPAC name is [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate.

Molecular Properties

Compound Name[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate
PubChem CID102062034
Molecular FormulaC28H37NO7S
Molecular Weight531.67 g/mol
Exact Mass531.23
IUPAC Name[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate
SMILESCCCCCCCCCCCCNC(=O)c1cccc2c1-c1ccccc1C2COC(=O)OS(=O)(=O)O
InChIInChI=1S/C28H37NO7S/c1-2-3-4-5-6-7-8-9-10-13-19-29-27(30)24-18-14-17-23-25(20-35-28(31)36-37(32,33)34)21-15-11-12-16-22(21)26(23)24/h11-12,14-18,25H,2-10,13,19-20H2,1H3,(H,29,30)(H,32,33,34)
InChIKeyOFRJLDGUOKPWIB-UHFFFAOYSA-N
XLogP6.41
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate
CID 87193097
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
2-chloro-N-undecylbenzamide
CID 3373978
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
2-amino-N-dodecylbenzamide
CID 54099396
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate
CID 68795383
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725
3-chloro-2-fluoro-N-tetradecylbenzamide
CID 91722769
N-dodecylnaphthalene-1-carboxamide
CID 4278758
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496

Frequently Asked Questions

What is the IUPAC name of [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate?
The IUPAC name of [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate (CID 102062034) is [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate.
What is the SMILES notation for [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate?
The canonical SMILES for [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate is CCCCCCCCCCCCNC(=O)c1cccc2c1-c1ccccc1C2COC(=O)OS(=O)(=O)O.
What is the InChIKey of [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate?
The InChIKey is OFRJLDGUOKPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO7S/c1-2-3-4-5-6-7-8-9-10-13-19-29-27(30)24-18-14-17-23-25(20-35-28(31)36-37(32,33)34)21-15-11-12-16-22(21)26(23)24/h11-12,14-18,25H,2-10,13,19-20H2,1H3,(H,29,30)(H,32,33,34).
What are the key properties of [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate?
[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate has a molecular weight of 531.67 g/mol, XLogP of 6.41, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate is sourced from PubChem (CID 102062034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).