3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid

C20H14O10S3 — CID 101038926

IUPAC3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(-c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H14O10S3/c21-20-18(33(28,29)30)10-11-9-12(31(22,23)24)5-6-13(11)19(20)16-7-8-17(32(25,26)27)15-4-2-1-3-14(15)16/h1-10,21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyGMMTZTYTIZPZLI-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.11
Rot. Bonds4

About 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid

3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid (PubChem CID 101038926) has the molecular formula C20H14O10S3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid
PubChem CID101038926
Molecular FormulaC20H14O10S3
Molecular Weight510.52 g/mol
Exact Mass509.97
IUPAC Name3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(-c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H14O10S3/c21-20-18(33(28,29)30)10-11-9-12(31(22,23)24)5-6-13(11)19(20)16-7-8-17(32(25,26)27)15-4-2-1-3-14(15)16/h1-10,21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyGMMTZTYTIZPZLI-UHFFFAOYSA-N
XLogP3.11
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
CID 155168760
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
CID 88606233
2-NITROSO-1-NAPHTHOL-3,6-DISULFONIC ACID, DISODIUM SALT
CID 126959684
naphthalene-2,3,6-trisulfonic acid
CID 42609669
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid (CID 101038926) is 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(-c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid?
The InChIKey is GMMTZTYTIZPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O10S3/c21-20-18(33(28,29)30)10-11-9-12(31(22,23)24)5-6-13(11)19(20)16-7-8-17(32(25,26)27)15-4-2-1-3-14(15)16/h1-10,21H,(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid?
3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid has a molecular weight of 510.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-sulfonaphthalen-1-yl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 101038926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).