sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate

C13H12NNaO6S — CID 139597197

IUPACsodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate
SMILESCCOC(=O)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+]
InChIInChI=1S/C13H13NO6S.Na/c1-2-20-13(16)14-9-3-4-11-8(5-9)6-10(7-12(11)15)21(17,18)19;/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKeyTUAAQXMSEXWWKR-UHFFFAOYSA-M
MW333.30 g/mol
LogP-0.98
Rot. Bonds3

About sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate

sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate (PubChem CID 139597197) has the molecular formula C13H12NNaO6S and a molecular weight of 333.30 g/mol. Its IUPAC name is sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate
PubChem CID139597197
Molecular FormulaC13H12NNaO6S
Molecular Weight333.30 g/mol
Exact Mass333.03
IUPAC Namesodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate
SMILESCCOC(=O)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+]
InChIInChI=1S/C13H13NO6S.Na/c1-2-20-13(16)14-9-3-4-11-8(5-9)6-10(7-12(11)15)21(17,18)19;/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKeyTUAAQXMSEXWWKR-UHFFFAOYSA-M
XLogP-0.98
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate
CID 56842894
ethyl N-(6-hydroxynaphthalen-2-yl)carbamate
CID 68802648
7-amino-4-hydroxynaphthalene-2-sulfonate
CID 22096616
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
ethyl N-(4-propan-2-ylsulfonylphenyl)carbamate
CID 110778736
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate
CID 170847136
disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
CID 87591191
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
[6-(ethoxycarbonylamino)naphthalen-2-yl] acetate
CID 68802695
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598

Frequently Asked Questions

What is the IUPAC name of sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate (CID 139597197) is sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate is CCOC(=O)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].
What is the InChIKey of sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate?
The InChIKey is TUAAQXMSEXWWKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO6S.Na/c1-2-20-13(16)14-9-3-4-11-8(5-9)6-10(7-12(11)15)21(17,18)19;/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate?
sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 333.30 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 139597197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).