sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate

C13H12NNaO6S — CID 170847136

IUPACsodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate
SMILESCCOC(=O)Nc1cc(S(=O)(=O)O)cc2ccc([O-])cc12.[Na+]
InChIInChI=1S/C13H13NO6S.Na/c1-2-20-13(16)14-12-7-10(21(17,18)19)5-8-3-4-9(15)6-11(8)12;/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKeyPBUGBPLPKPGFSY-UHFFFAOYSA-M
MW333.30 g/mol
LogP-1.27
Rot. Bonds3

About sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate

sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate (PubChem CID 170847136) has the molecular formula C13H12NNaO6S and a molecular weight of 333.30 g/mol. Its IUPAC name is sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate.

Molecular Properties

Compound Namesodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate
PubChem CID170847136
Molecular FormulaC13H12NNaO6S
Molecular Weight333.30 g/mol
Exact Mass333.03
IUPAC Namesodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate
SMILESCCOC(=O)Nc1cc(S(=O)(=O)O)cc2ccc([O-])cc12.[Na+]
InChIInChI=1S/C13H13NO6S.Na/c1-2-20-13(16)14-12-7-10(21(17,18)19)5-8-3-4-9(15)6-11(8)12;/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKeyPBUGBPLPKPGFSY-UHFFFAOYSA-M
XLogP-1.27
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-methyl-5-sulfamoylphenyl)carbamate
CID 61063184
sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate
CID 139597197
2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid
CID 21407680
ethyl N-(6-hydroxynaphthalen-2-yl)carbamate
CID 68802648
ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 9081620
sodium;7-acetamidonaphthalene-2-sulfonic acid;hydride
CID 173199207
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
CID 174441448
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
ethyl N-(2-formyl-4-methylphenyl)carbamate
CID 135178172

Frequently Asked Questions

What is the IUPAC name of sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate?
The IUPAC name of sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate (CID 170847136) is sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate.
What is the SMILES notation for sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate?
The canonical SMILES for sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate is CCOC(=O)Nc1cc(S(=O)(=O)O)cc2ccc([O-])cc12.[Na+].
What is the InChIKey of sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate?
The InChIKey is PBUGBPLPKPGFSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO6S.Na/c1-2-20-13(16)14-12-7-10(21(17,18)19)5-8-3-4-9(15)6-11(8)12;/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate?
sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate has a molecular weight of 333.30 g/mol, XLogP of -1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate is sourced from PubChem (CID 170847136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).