4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid

C38H36N2O8S2 — CID 145232970

IUPAC4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
SMILESCC.CN(C)Sc1cc(C(=O)O)c(O)c2ccccc12.O=C(O)c1cc(S(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIInChI=1S/C23H17NO5S.C13H13NO3S.C2H6/c25-22-19-9-5-4-8-18(19)21(14-20(22)23(26)27)30(28)24-15-10-12-17(13-11-15)29-16-6-2-1-3-7-16;1-14(2)18-11-7-10(13(16)17)12(15)9-6-4-3-5-8(9)11;1-2/h1-14,24-25H,(H,26,27);3-7,15H,1-2H3,(H,16,17);1-2H3
InChIKeyHMNQFLAQKRPNPH-UHFFFAOYSA-N
MW712.85 g/mol
LogP9.01
Rot. Bonds9

About 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid

4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid (PubChem CID 145232970) has the molecular formula C38H36N2O8S2 and a molecular weight of 712.85 g/mol. Its IUPAC name is 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
PubChem CID145232970
Molecular FormulaC38H36N2O8S2
Molecular Weight712.85 g/mol
Exact Mass712.19
IUPAC Name4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
SMILESCC.CN(C)Sc1cc(C(=O)O)c(O)c2ccccc12.O=C(O)c1cc(S(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIInChI=1S/C23H17NO5S.C13H13NO3S.C2H6/c25-22-19-9-5-4-8-18(19)21(14-20(22)23(26)27)30(28)24-15-10-12-17(13-11-15)29-16-6-2-1-3-7-16;1-14(2)18-11-7-10(13(16)17)12(15)9-6-4-3-5-8(9)11;1-2/h1-14,24-25H,(H,26,27);3-7,15H,1-2H3,(H,16,17);1-2H3
InChIKeyHMNQFLAQKRPNPH-UHFFFAOYSA-N
XLogP9.01
TPSA156.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 59.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
CID 145232975
1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
CID 145232938
1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
CID 145232962
4-benzylsulfinamoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 145232956
4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480876
2,5-dihydroxy-3,4-diphenoxybenzoic acid
CID 175281824
1-hydroxy-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 20521545
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid?
The IUPAC name of 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid (CID 145232970) is 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid is CC.CN(C)Sc1cc(C(=O)O)c(O)c2ccccc12.O=C(O)c1cc(S(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2c1O.
What is the InChIKey of 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid?
The InChIKey is HMNQFLAQKRPNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S.C13H13NO3S.C2H6/c25-22-19-9-5-4-8-18(19)21(14-20(22)23(26)27)30(28)24-15-10-12-17(13-11-15)29-16-6-2-1-3-7-16;1-14(2)18-11-7-10(13(16)17)12(15)9-6-4-3-5-8(9)11;1-2/h1-14,24-25H,(H,26,27);3-7,15H,1-2H3,(H,16,17);1-2H3.
What are the key properties of 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid?
4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid has a molecular weight of 712.85 g/mol, XLogP of 9.01, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 145232970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).