benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate

C23H19NO6S — CID 174890266

IUPACbenzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate
SMILESCOc1c2ccccc2c(OC)c2c(N=O)cc(S(=O)(=O)OCc3ccccc3)cc12
InChIInChI=1S/C23H19NO6S/c1-28-22-17-10-6-7-11-18(17)23(29-2)21-19(22)12-16(13-20(21)24-25)31(26,27)30-14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyYXASMPSMXABYIV-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.31
Rot. Bonds7

About benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate

benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate (PubChem CID 174890266) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate.

Molecular Properties

Compound Namebenzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate
PubChem CID174890266
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Namebenzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate
SMILESCOc1c2ccccc2c(OC)c2c(N=O)cc(S(=O)(=O)OCc3ccccc3)cc12
InChIInChI=1S/C23H19NO6S/c1-28-22-17-10-6-7-11-18(17)23(29-2)21-19(22)12-16(13-20(21)24-25)31(26,27)30-14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyYXASMPSMXABYIV-UHFFFAOYSA-N
XLogP5.31
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate?
The IUPAC name of benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate (CID 174890266) is benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate.
What is the SMILES notation for benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate?
The canonical SMILES for benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate is COc1c2ccccc2c(OC)c2c(N=O)cc(S(=O)(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate?
The InChIKey is YXASMPSMXABYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-28-22-17-10-6-7-11-18(17)23(29-2)21-19(22)12-16(13-20(21)24-25)31(26,27)30-14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3.
What are the key properties of benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate?
benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate has a molecular weight of 437.47 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate is sourced from PubChem (CID 174890266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).