2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid

C15H19NO6S2 — CID 102280055

IUPAC2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCN(CCS(=O)(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C15H19NO6S2/c17-23(18,19)10-8-16(9-11-24(20,21)22)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H,17,18,19)(H,20,21,22)
InChIKeyUACAXNOUYGMJIM-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.42
Rot. Bonds8

About 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid

2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 102280055) has the molecular formula C15H19NO6S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
PubChem CID102280055
Molecular FormulaC15H19NO6S2
Molecular Weight373.45 g/mol
Exact Mass373.07
IUPAC Name2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCN(CCS(=O)(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C15H19NO6S2/c17-23(18,19)10-8-16(9-11-24(20,21)22)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H,17,18,19)(H,20,21,22)
InChIKeyUACAXNOUYGMJIM-UHFFFAOYSA-N
XLogP1.42
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate
CID 102280054
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CID 87095275
2-naphthalen-1-yl-N,N-bis(2-naphthalen-1-ylethyl)ethanamine
CID 129196216
2-[2-methoxyethyl(naphthalen-1-ylmethyl)amino]ethanol
CID 111103161
2-[dodecyl-[(2-ethenylphenyl)methyl]amino]ethanesulfonic acid
CID 20555550
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CID 70221186
N-(dimethylsulfamoyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 47319808
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
CID 175218357
N-(2-chloroethyl)-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 11971939
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
1-pentylnaphthalene;sulfuric acid
CID 172842201
(2R)-2-amino-N-methyl-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)butanamide
CID 124596970

Frequently Asked Questions

What is the IUPAC name of 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid (CID 102280055) is 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid is O=S(=O)(O)CCN(CCS(=O)(=O)O)Cc1cccc2ccccc12.
What is the InChIKey of 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid?
The InChIKey is UACAXNOUYGMJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S2/c17-23(18,19)10-8-16(9-11-24(20,21)22)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid?
2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 373.45 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 102280055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).