naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid

C18H15NO7S — CID 157344982

IUPACnaphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
SMILESO=C(O)c1cccc2ccccc12.O=[N+]([O-])c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C11H8O2.C7H7NO5S/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-7H,(H,12,13);1-4H,5H2,(H,11,12,13)
InChIKeyBGVTUZLVGDETJF-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.52
Rot. Bonds4

About naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid

naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid (PubChem CID 157344982) has the molecular formula C18H15NO7S and a molecular weight of 389.39 g/mol. Its IUPAC name is naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid.

Molecular Properties

Compound Namenaphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
PubChem CID157344982
Molecular FormulaC18H15NO7S
Molecular Weight389.39 g/mol
Exact Mass389.06
IUPAC Namenaphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
SMILESO=C(O)c1cccc2ccccc12.O=[N+]([O-])c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C11H8O2.C7H7NO5S/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-7H,(H,12,13);1-4H,5H2,(H,11,12,13)
InChIKeyBGVTUZLVGDETJF-UHFFFAOYSA-N
XLogP3.52
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
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CID 174453444
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
CID 70183930
3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 68507894
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
2-(4-nitrophenoxy)benzoic acid
CID 139059188

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid?
The IUPAC name of naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid (CID 157344982) is naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid.
What is the SMILES notation for naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid?
The canonical SMILES for naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid is O=C(O)c1cccc2ccccc12.O=[N+]([O-])c1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid?
The InChIKey is BGVTUZLVGDETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C7H7NO5S/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-7H,(H,12,13);1-4H,5H2,(H,11,12,13).
What are the key properties of naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid?
naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid has a molecular weight of 389.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid is sourced from PubChem (CID 157344982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).