3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate

C10H9NO9S2 — CID 155168760

IUPAC3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
SMILESO.O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C10H7NO8S2.H2O/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;/h1-4,12H,(H,14,15,16)(H,17,18,19);1H2
InChIKeyLYDCMWAHWXNYMH-UHFFFAOYSA-N
MW351.31 g/mol
LogP0.61
Rot. Bonds3

About 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate

3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate (PubChem CID 155168760) has the molecular formula C10H9NO9S2 and a molecular weight of 351.31 g/mol. Its IUPAC name is 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate.

Molecular Properties

Compound Name3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
PubChem CID155168760
Molecular FormulaC10H9NO9S2
Molecular Weight351.31 g/mol
Exact Mass350.97
IUPAC Name3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
SMILESO.O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C10H7NO8S2.H2O/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;/h1-4,12H,(H,14,15,16)(H,17,18,19);1H2
InChIKeyLYDCMWAHWXNYMH-UHFFFAOYSA-N
XLogP0.61
TPSA189.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-NITROSO-1-NAPHTHOL-3,6-DISULFONIC ACID, DISODIUM SALT
CID 126959684
6-hydroxy-5-nitrosonaphthalene-2-sulfonic acid;iron
CID 175582411
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
naphthalene-2,3,6-trisulfonic acid
CID 42609669
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate?
The IUPAC name of 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate (CID 155168760) is 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate.
What is the SMILES notation for 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate?
The canonical SMILES for 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate is O.O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate?
The InChIKey is LYDCMWAHWXNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO8S2.H2O/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;/h1-4,12H,(H,14,15,16)(H,17,18,19);1H2.
What are the key properties of 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate?
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate has a molecular weight of 351.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate is sourced from PubChem (CID 155168760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).