7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid

C14H13NO7S2 — CID 57281712

IUPAC7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)C=CC(=O)Oc1cc(S(=O)(=O)O)cc2cc(N)ccc12
InChIInChI=1S/C14H13NO7S2/c1-23(17,18)5-4-14(16)22-13-8-11(24(19,20)21)7-9-6-10(15)2-3-12(9)13/h2-8H,15H2,1H3,(H,19,20,21)
InChIKeyYSZMHXGUBKMMQV-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.13
Rot. Bonds4

About 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid

7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid (PubChem CID 57281712) has the molecular formula C14H13NO7S2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid
PubChem CID57281712
Molecular FormulaC14H13NO7S2
Molecular Weight371.39 g/mol
Exact Mass371.01
IUPAC Name7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)C=CC(=O)Oc1cc(S(=O)(=O)O)cc2cc(N)ccc12
InChIInChI=1S/C14H13NO7S2/c1-23(17,18)5-4-14(16)22-13-8-11(24(19,20)21)7-9-6-10(15)2-3-12(9)13/h2-8H,15H2,1H3,(H,19,20,21)
InChIKeyYSZMHXGUBKMMQV-UHFFFAOYSA-N
XLogP1.13
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
CID 144520469
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid
CID 88689633
7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid
CID 143443540
CID 87753732
CID 87753732
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
CID 88605757
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
4-[4-[4-(3,6-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 88913267
sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
CID 173387108
6-methylsulfonylnaphthalen-2-amine
CID 23423665

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid (CID 57281712) is 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid is CS(=O)(=O)C=CC(=O)Oc1cc(S(=O)(=O)O)cc2cc(N)ccc12.
What is the InChIKey of 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid?
The InChIKey is YSZMHXGUBKMMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S2/c1-23(17,18)5-4-14(16)22-13-8-11(24(19,20)21)7-9-6-10(15)2-3-12(9)13/h2-8H,15H2,1H3,(H,19,20,21).
What are the key properties of 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid?
7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid has a molecular weight of 371.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 57281712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).