4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

C18H17NO7S2 — CID 20727148

IUPAC4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
SMILESCOc1c(C)c(S(=O)(=O)O)cc2ccc(Nc3cccc(S(=O)(=O)O)c3)cc12
InChIInChI=1S/C18H17NO7S2/c1-11-17(28(23,24)25)8-12-6-7-14(10-16(12)18(11)26-2)19-13-4-3-5-15(9-13)27(20,21)22/h3-10,19H,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKeyXQQRMSIWWYZKSQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.39
Rot. Bonds5

About 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid (PubChem CID 20727148) has the molecular formula C18H17NO7S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
PubChem CID20727148
Molecular FormulaC18H17NO7S2
Molecular Weight423.47 g/mol
Exact Mass423.04
IUPAC Name4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
SMILESCOc1c(C)c(S(=O)(=O)O)cc2ccc(Nc3cccc(S(=O)(=O)O)c3)cc12
InChIInChI=1S/C18H17NO7S2/c1-11-17(28(23,24)25)8-12-6-7-14(10-16(12)18(11)26-2)19-13-4-3-5-15(9-13)27(20,21)22/h3-10,19H,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKeyXQQRMSIWWYZKSQ-UHFFFAOYSA-N
XLogP3.39
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
CID 143837185
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022707
3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108868131
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid
CID 137002050
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?
The IUPAC name of 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid (CID 20727148) is 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid is COc1c(C)c(S(=O)(=O)O)cc2ccc(Nc3cccc(S(=O)(=O)O)c3)cc12.
What is the InChIKey of 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?
The InChIKey is XQQRMSIWWYZKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S2/c1-11-17(28(23,24)25)8-12-6-7-14(10-16(12)18(11)26-2)19-13-4-3-5-15(9-13)27(20,21)22/h3-10,19H,1-2H3,(H,20,21,22)(H,23,24,25).
What are the key properties of 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?
4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid has a molecular weight of 423.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 20727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).