(6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate

C24H39NO7S — CID 22152079

IUPAC(6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)OCc1cc2c(cc1[N+](=O)[O-])OOC2
InChIInChI=1S/C24H39NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(28,29)31-20-21-17-22-19-30-32-24(22)18-23(21)25(26)27/h17-18H,2-16,19-20H2,1H3
InChIKeyZDWZNIZCEOUJCF-UHFFFAOYSA-N
MW485.64 g/mol
LogP6.75
Rot. Bonds19

About (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate

(6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate (PubChem CID 22152079) has the molecular formula C24H39NO7S and a molecular weight of 485.64 g/mol. Its IUPAC name is (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate.

Molecular Properties

Compound Name(6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate
PubChem CID22152079
Molecular FormulaC24H39NO7S
Molecular Weight485.64 g/mol
Exact Mass485.24
IUPAC Name(6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)OCc1cc2c(cc1[N+](=O)[O-])OOC2
InChIInChI=1S/C24H39NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(28,29)31-20-21-17-22-19-30-32-24(22)18-23(21)25(26)27/h17-18H,2-16,19-20H2,1H3
InChIKeyZDWZNIZCEOUJCF-UHFFFAOYSA-N
XLogP6.75
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate
CID 57157085
hydroxymethyl heptane-1-sulfonate
CID 174685391
N-(4-hydroxy-2-nitrophenyl)decane-1-sulfonamide
CID 15982143
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
ethyl decane-1-sulfonate
CID 22672297
ethyl dodecane-1-sulfonate
CID 91372072
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid
CID 173454604
tridecyl tridecane-1-sulfonate
CID 123645713
azane;ethyl hexane-1-sulfonate
CID 174617270
hexadecyl octane-1-sulfonate
CID 172859291

Frequently Asked Questions

What is the IUPAC name of (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate?
The IUPAC name of (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate (CID 22152079) is (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate.
What is the SMILES notation for (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate?
The canonical SMILES for (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)OCc1cc2c(cc1[N+](=O)[O-])OOC2.
What is the InChIKey of (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate?
The InChIKey is ZDWZNIZCEOUJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(28,29)31-20-21-17-22-19-30-32-24(22)18-23(21)25(26)27/h17-18H,2-16,19-20H2,1H3.
What are the key properties of (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate?
(6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate has a molecular weight of 485.64 g/mol, XLogP of 6.75, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-3H-1,2-benzodioxol-5-yl)methyl hexadecane-1-sulfonate is sourced from PubChem (CID 22152079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).