4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine

C19H23NO6S2 — CID 91179025

IUPAC4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
SMILESCC.CN.O=S(=O)(O)c1cc(OS(=O)(=O)c2ccccc2)c2ccccc2c1
InChIInChI=1S/C16H12O6S2.C2H6.CH5N/c17-23(18,19)14-10-12-6-4-5-9-15(12)16(11-14)22-24(20,21)13-7-2-1-3-8-13;2*1-2/h1-11H,(H,17,18,19);1-2H3;2H2,1H3
InChIKeyNYJPEQAKLAQMFS-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.46
Rot. Bonds4

About 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine

4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine (PubChem CID 91179025) has the molecular formula C19H23NO6S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine.

Molecular Properties

Compound Name4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
PubChem CID91179025
Molecular FormulaC19H23NO6S2
Molecular Weight425.53 g/mol
Exact Mass425.10
IUPAC Name4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
SMILESCC.CN.O=S(=O)(O)c1cc(OS(=O)(=O)c2ccccc2)c2ccccc2c1
InChIInChI=1S/C16H12O6S2.C2H6.CH5N/c17-23(18,19)14-10-12-6-4-5-9-15(12)16(11-14)22-24(20,21)13-7-2-1-3-8-13;2*1-2/h1-11H,(H,17,18,19);1-2H3;2H2,1H3
InChIKeyNYJPEQAKLAQMFS-UHFFFAOYSA-N
XLogP3.46
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179
4-methylnaphthalene-2-sulfonic acid
CID 15706019
4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
CID 88760637
10-methoxyanthracene-2-sulfonic acid
CID 18779959
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
4-fluoronaphthalene-2-sulfonic acid
CID 56841923
methanamine;naphthalene-1-sulfonic acid
CID 174421353
sodium 3-sulfonaphthalen-1-olate
CID 101310118
4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid
CID 87720781
5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10092133
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine?
The IUPAC name of 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine (CID 91179025) is 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine.
What is the SMILES notation for 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine?
The canonical SMILES for 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine is CC.CN.O=S(=O)(O)c1cc(OS(=O)(=O)c2ccccc2)c2ccccc2c1.
What is the InChIKey of 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine?
The InChIKey is NYJPEQAKLAQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S2.C2H6.CH5N/c17-23(18,19)14-10-12-6-4-5-9-15(12)16(11-14)22-24(20,21)13-7-2-1-3-8-13;2*1-2/h1-11H,(H,17,18,19);1-2H3;2H2,1H3.
What are the key properties of 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine?
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine has a molecular weight of 425.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine is sourced from PubChem (CID 91179025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).