phenyl 5-(dimethylamino)naphthalene-1-sulfonate

C18H17NO3S — CID 598567

IUPACphenyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3)cccc12
InChIInChI=1S/C18H17NO3S/c1-19(2)17-12-6-11-16-15(17)10-7-13-18(16)23(20,21)22-14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyYWDZXOMXNXGRJS-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.67
Rot. Bonds4

About phenyl 5-(dimethylamino)naphthalene-1-sulfonate

phenyl 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 598567) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is phenyl 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Namephenyl 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID598567
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namephenyl 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3)cccc12
InChIInChI=1S/C18H17NO3S/c1-19(2)17-12-6-11-16-15(17)10-7-13-18(16)23(20,21)22-14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyYWDZXOMXNXGRJS-UHFFFAOYSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 25199387
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
CID 19763288
(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 598487
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 101059936
sodium;5-(dimethylamino)naphthalene-1-sulfonic acid;hydride
CID 173060733
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylacetonitrile
CID 175383513
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
CID 51049508
[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid
CID 23282453

Frequently Asked Questions

What is the IUPAC name of phenyl 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of phenyl 5-(dimethylamino)naphthalene-1-sulfonate (CID 598567) is phenyl 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for phenyl 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for phenyl 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3)cccc12.
What is the InChIKey of phenyl 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is YWDZXOMXNXGRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-19(2)17-12-6-11-16-15(17)10-7-13-18(16)23(20,21)22-14-8-4-3-5-9-14/h3-13H,1-2H3.
What are the key properties of phenyl 5-(dimethylamino)naphthalene-1-sulfonate?
phenyl 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 327.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 598567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).