3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid

C19H14ClN3O6S — CID 170840701

IUPAC3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid
SMILESC=CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(O)ccc3Cl)c(O)c2c1
InChIInChI=1S/C19H14ClN3O6S/c1-2-17(25)21-11-4-3-10-7-16(30(27,28)29)18(19(26)13(10)8-11)23-22-15-9-12(24)5-6-14(15)20/h2-9,24,26H,1H2,(H,21,25)(H,27,28,29)/b23-22+
InChIKeyWQEORTDPOXXZRY-GHVJWSGMSA-N
MW447.86 g/mol
LogP4.69
Rot. Bonds5

About 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid

3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid (PubChem CID 170840701) has the molecular formula C19H14ClN3O6S and a molecular weight of 447.86 g/mol. Its IUPAC name is 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid
PubChem CID170840701
Molecular FormulaC19H14ClN3O6S
Molecular Weight447.86 g/mol
Exact Mass447.03
IUPAC Name3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid
SMILESC=CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(O)ccc3Cl)c(O)c2c1
InChIInChI=1S/C19H14ClN3O6S/c1-2-17(25)21-11-4-3-10-7-16(30(27,28)29)18(19(26)13(10)8-11)23-22-15-9-12(24)5-6-14(15)20/h2-9,24,26H,1H2,(H,21,25)(H,27,28,29)/b23-22+
InChIKeyWQEORTDPOXXZRY-GHVJWSGMSA-N
XLogP4.69
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;hydron;1-[(2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 163360215
disodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 170840702
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
disodium;chromium;4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenylpyrazol-4-id-3-one
CID 91809018
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 161151159
3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 145189884
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 144549463
4-amino-3-[(2,5-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135424412
2-chloro-5-(prop-2-enoylamino)benzamide
CID 43699183

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid?
The IUPAC name of 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid (CID 170840701) is 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid is C=CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(O)ccc3Cl)c(O)c2c1.
What is the InChIKey of 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid?
The InChIKey is WQEORTDPOXXZRY-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H14ClN3O6S/c1-2-17(25)21-11-4-3-10-7-16(30(27,28)29)18(19(26)13(10)8-11)23-22-15-9-12(24)5-6-14(15)20/h2-9,24,26H,1H2,(H,21,25)(H,27,28,29)/b23-22+.
What are the key properties of 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid?
3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid has a molecular weight of 447.86 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 170840701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).