7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid

C18H15NO6S — CID 175367614

IUPAC7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=C(OCNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)c1ccccc1
InChIInChI=1S/C18H15NO6S/c20-17-10-15(26(22,23)24)9-13-8-14(6-7-16(13)17)19-11-25-18(21)12-4-2-1-3-5-12/h1-10,19-20H,11H2,(H,22,23,24)
InChIKeyDPLISKPWHUKGBA-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.02
Rot. Bonds5

About 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid

7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 175367614) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID175367614
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=C(OCNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)c1ccccc1
InChIInChI=1S/C18H15NO6S/c20-17-10-15(26(22,23)24)9-13-8-14(6-7-16(13)17)19-11-25-18(21)12-4-2-1-3-5-12/h1-10,19-20H,11H2,(H,22,23,24)
InChIKeyDPLISKPWHUKGBA-UHFFFAOYSA-N
XLogP3.02
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589443
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
CID 87126465
CID 87126465
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
CID 22041811
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
7-hydroperoxysulfanyl-4-hydroxynaphthalene-2-sulfonic acid
CID 20586983
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988

Frequently Asked Questions

What is the IUPAC name of 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid (CID 175367614) is 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid is O=C(OCNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)c1ccccc1.
What is the InChIKey of 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is DPLISKPWHUKGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c20-17-10-15(26(22,23)24)9-13-8-14(6-7-16(13)17)19-11-25-18(21)12-4-2-1-3-5-12/h1-10,19-20H,11H2,(H,22,23,24).
What are the key properties of 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 373.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 175367614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).