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

N-(4-hydroxyphenyl)-N-methylnaphthalene-2-sulfonamide
CID 2063370
5-(dimethylamino)-N-[(E)-[(4-hydroxyphenyl)-phenylmethylidene]amino]naphthalene-1-sulfonamide
CID 155514937
[4-(2,3-Diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 51049477
3-[4-[5-(Dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
CID 51049484
N-ethenyl-4-methoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 172444709
Phenol, 2-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-
CID 598568
Mono-dansyl tyramine
CID 14930891
N-benzyl-4-methoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 177639730
Dansylaminophenylboric acid
CID 129819947
1-(alpha-Trifluoromethyl-4-methylbenzyl)oxysulfonyl-5-dimethylaminonaphthalene
CID 71527079
5-Dimethylamino-naphthalene-1-sulfonic acid 2,2,2-trifluoro-1-(4-methyldisulfanyl-phenyl)-ethyl ester
CID 86301825
[1-[4-[2-(Dimethylamino)ethyldisulfanyl]phenyl]-2,2,2-trifluoroethyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 90441282

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).