4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid

C26H18O15S2 — CID 87214682

IUPAC4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(S(=O)(=O)O)cc2)cc(C(=O)O)c1.O=C(O)c1ccc2c(S(=O)(=O)O)cc(C(=O)O)cc2c1
InChIInChI=1S/C14H10O8S.C12H8O7S/c15-13(16)8-5-9(14(17)18)7-11(6-8)22-10-1-3-12(4-2-10)23(19,20)21;13-11(14)6-1-2-9-7(3-6)4-8(12(15)16)5-10(9)20(17,18)19/h1-7H,(H,15,16)(H,17,18)(H,19,20,21);1-5H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyGACBUCSTRIXWTR-UHFFFAOYSA-N
MW634.55 g/mol
LogP3.60
Rot. Bonds8

About 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid

4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid (PubChem CID 87214682) has the molecular formula C26H18O15S2 and a molecular weight of 634.55 g/mol. Its IUPAC name is 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
PubChem CID87214682
Molecular FormulaC26H18O15S2
Molecular Weight634.55 g/mol
Exact Mass634.01
IUPAC Name4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(S(=O)(=O)O)cc2)cc(C(=O)O)c1.O=C(O)c1ccc2c(S(=O)(=O)O)cc(C(=O)O)cc2c1
InChIInChI=1S/C14H10O8S.C12H8O7S/c15-13(16)8-5-9(14(17)18)7-11(6-8)22-10-1-3-12(4-2-10)23(19,20)21;13-11(14)6-1-2-9-7(3-6)4-8(12(15)16)5-10(9)20(17,18)19/h1-7H,(H,15,16)(H,17,18)(H,19,20,21);1-5H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyGACBUCSTRIXWTR-UHFFFAOYSA-N
XLogP3.60
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.55
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 173009795
CID 173009795
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173045558
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid
CID 89107673
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
CID 18788755
6-amino-5-sulfonaphthalene-2-carboxylic acid
CID 15095377
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541

Frequently Asked Questions

What is the IUPAC name of 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid (CID 87214682) is 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Oc2ccc(S(=O)(=O)O)cc2)cc(C(=O)O)c1.O=C(O)c1ccc2c(S(=O)(=O)O)cc(C(=O)O)cc2c1.
What is the InChIKey of 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is GACBUCSTRIXWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O8S.C12H8O7S/c15-13(16)8-5-9(14(17)18)7-11(6-8)22-10-1-3-12(4-2-10)23(19,20)21;13-11(14)6-1-2-9-7(3-6)4-8(12(15)16)5-10(9)20(17,18)19/h1-7H,(H,15,16)(H,17,18)(H,19,20,21);1-5H,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid?
4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 634.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87214682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).