sodium dinaphthalen-1-ylmethanesulfonate

C21H15NaO3S — CID 23674026

IUPACsodium dinaphthalen-1-ylmethanesulfonate
SMILESO=S(=O)([O-])C(c1cccc2ccccc12)c1cccc2ccccc12.[Na+]
InChIInChI=1S/C21H16O3S.Na/c22-25(23,24)21(19-13-5-9-15-7-1-3-11-17(15)19)20-14-6-10-16-8-2-4-12-18(16)20;/h1-14,21H,(H,22,23,24);/q;+1/p-1
InChIKeyJXIRGOVTQVCGKR-UHFFFAOYSA-M
MW370.41 g/mol
LogP1.63
Rot. Bonds3

About sodium dinaphthalen-1-ylmethanesulfonate

sodium dinaphthalen-1-ylmethanesulfonate (PubChem CID 23674026) has the molecular formula C21H15NaO3S and a molecular weight of 370.41 g/mol. Its IUPAC name is sodium dinaphthalen-1-ylmethanesulfonate.

Molecular Properties

Compound Namesodium dinaphthalen-1-ylmethanesulfonate
PubChem CID23674026
Molecular FormulaC21H15NaO3S
Molecular Weight370.41 g/mol
Exact Mass370.06
IUPAC Namesodium dinaphthalen-1-ylmethanesulfonate
SMILESO=S(=O)([O-])C(c1cccc2ccccc12)c1cccc2ccccc12.[Na+]
InChIInChI=1S/C21H16O3S.Na/c22-25(23,24)21(19-13-5-9-15-7-1-3-11-17(15)19)20-14-6-10-16-8-2-4-12-18(16)20;/h1-14,21H,(H,22,23,24);/q;+1/p-1
InChIKeyJXIRGOVTQVCGKR-UHFFFAOYSA-M
XLogP1.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
2-[2-(dimethylamino)-2-naphthalen-1-ylethyl]sulfonyl-N,N-dimethyl-1-naphthalen-1-ylethanamine
CID 141080662
sodium 8-propan-2-ylnaphthalene-2-sulfonate
CID 101397504
sodium;formamide;naphthalene-1-sulfonate
CID 159698402
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
CID 174906138
CID 174906138
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
1-[(1S)-1-(dimethylsulfamoylamino)ethyl]naphthalene
CID 35308399
1-[1-(dimethylsulfamoylamino)ethyl]naphthalene
CID 42955136
1-(benzenesulfonyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 68510538

Frequently Asked Questions

What is the IUPAC name of sodium dinaphthalen-1-ylmethanesulfonate?
The IUPAC name of sodium dinaphthalen-1-ylmethanesulfonate (CID 23674026) is sodium dinaphthalen-1-ylmethanesulfonate.
What is the SMILES notation for sodium dinaphthalen-1-ylmethanesulfonate?
The canonical SMILES for sodium dinaphthalen-1-ylmethanesulfonate is O=S(=O)([O-])C(c1cccc2ccccc12)c1cccc2ccccc12.[Na+].
What is the InChIKey of sodium dinaphthalen-1-ylmethanesulfonate?
The InChIKey is JXIRGOVTQVCGKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16O3S.Na/c22-25(23,24)21(19-13-5-9-15-7-1-3-11-17(15)19)20-14-6-10-16-8-2-4-12-18(16)20;/h1-14,21H,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium dinaphthalen-1-ylmethanesulfonate?
sodium dinaphthalen-1-ylmethanesulfonate has a molecular weight of 370.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dinaphthalen-1-ylmethanesulfonate is sourced from PubChem (CID 23674026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).