ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid

C24H22O11S3 — CID 142855008

IUPACethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid
SMILESCC.O=C(O)c1cc2cc(SO)cc(S(=O)(=O)O)c2cc1O.O=C(O)c1cc2cc(SO)ccc2cc1O
InChIInChI=1S/C11H8O7S2.C11H8O4S.C2H6/c12-9-4-7-5(2-8(9)11(13)14)1-6(19-15)3-10(7)20(16,17)18;12-10-5-6-1-2-8(16-15)3-7(6)4-9(10)11(13)14;1-2/h1-4,12,15H,(H,13,14)(H,16,17,18);1-5,12,15H,(H,13,14);1-2H3
InChIKeyDMEWGXCAOUXYJH-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.89
Rot. Bonds5

About ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid

ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid (PubChem CID 142855008) has the molecular formula C24H22O11S3 and a molecular weight of 582.63 g/mol. Its IUPAC name is ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Nameethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid
PubChem CID142855008
Molecular FormulaC24H22O11S3
Molecular Weight582.63 g/mol
Exact Mass582.03
IUPAC Nameethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid
SMILESCC.O=C(O)c1cc2cc(SO)cc(S(=O)(=O)O)c2cc1O.O=C(O)c1cc2cc(SO)ccc2cc1O
InChIInChI=1S/C11H8O7S2.C11H8O4S.C2H6/c12-9-4-7-5(2-8(9)11(13)14)1-6(19-15)3-10(7)20(16,17)18;12-10-5-6-1-2-8(16-15)3-7(6)4-9(10)11(13)14;1-2/h1-4,12,15H,(H,13,14)(H,16,17,18);1-5,12,15H,(H,13,14);1-2H3
InChIKeyDMEWGXCAOUXYJH-UHFFFAOYSA-N
XLogP5.89
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(Diethylsulfamoyl)-3-hydroxynaphthalene-2-carboxylic acid
CID 645872
3-Hydroxy-4-sulfo-2-naphthoic acid
CID 412623
2-Naphthalenecarboxylic acid, 3-hydroxy-7-sulfo-
CID 220302
3-Hydroxy-5-sulpho-2-naphthoic acid
CID 66585
Biphenyl-5,5'-disulfonic acid, bis(salicylate)
CID 28519
3,9-Dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
CID 15933455
Tetrasodium;3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonate
CID 44324909
3-Benzoyloxy-5-sulfonaphthalene-2-carboxylic acid
CID 155518145
2-Naphthalenecarboxylic acid, 1-hydroxy-4,7-disulfo-
CID 5250962
3-Hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
1-Naphthalenecarboxylic acid, 6-(chlorosulfonyl)-2-hydroxy-
CID 116824
Potassium;3-hydroxy-4-sulfonaphthalene-2-carboxylic acid
CID 54599618

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid?
The IUPAC name of ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid (CID 142855008) is ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid.
What is the SMILES notation for ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid?
The canonical SMILES for ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid is CC.O=C(O)c1cc2cc(SO)cc(S(=O)(=O)O)c2cc1O.O=C(O)c1cc2cc(SO)ccc2cc1O.
What is the InChIKey of ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid?
The InChIKey is DMEWGXCAOUXYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O7S2.C11H8O4S.C2H6/c12-9-4-7-5(2-8(9)11(13)14)1-6(19-15)3-10(7)20(16,17)18;12-10-5-6-1-2-8(16-15)3-7(6)4-9(10)11(13)14;1-2/h1-4,12,15H,(H,13,14)(H,16,17,18);1-5,12,15H,(H,13,14);1-2H3.
What are the key properties of ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid?
ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 5.89, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid is sourced from PubChem (CID 142855008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).