sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate

C14H8NNaO7S — CID 171355937

IUPACsodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)[O-])c(O)c2O.[Na+]
InChIInChI=1S/C14H9NO7S.Na/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(13(18)14(10)19)15-23(20,21)22;/h1-5,15,18-19H,(H,20,21,22);/q;+1/p-1
InChIKeyRNIUBLGLQXSMFJ-UHFFFAOYSA-M
MW357.28 g/mol
LogP-2.25
Rot. Bonds2

About sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate

sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate (PubChem CID 171355937) has the molecular formula C14H8NNaO7S and a molecular weight of 357.28 g/mol. Its IUPAC name is sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate.

Molecular Properties

Compound Namesodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate
PubChem CID171355937
Molecular FormulaC14H8NNaO7S
Molecular Weight357.28 g/mol
Exact Mass356.99
IUPAC Namesodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)[O-])c(O)c2O.[Na+]
InChIInChI=1S/C14H9NO7S.Na/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(13(18)14(10)19)15-23(20,21)22;/h1-5,15,18-19H,(H,20,21,22);/q;+1/p-1
InChIKeyRNIUBLGLQXSMFJ-UHFFFAOYSA-M
XLogP-2.25
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate?
The IUPAC name of sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate (CID 171355937) is sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate.
What is the SMILES notation for sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate?
The canonical SMILES for sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate is O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)[O-])c(O)c2O.[Na+].
What is the InChIKey of sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate?
The InChIKey is RNIUBLGLQXSMFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO7S.Na/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(13(18)14(10)19)15-23(20,21)22;/h1-5,15,18-19H,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate?
sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate has a molecular weight of 357.28 g/mol, XLogP of -2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfamate is sourced from PubChem (CID 171355937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).