7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide

C22H12Cl6N2O5S2 — CID 86634480

IUPAC7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)c2cc(O)ccc2c1
InChIInChI=1S/C22H12Cl6N2O5S2/c23-16-4-11(5-17(24)21(16)27)29-36(32,33)14-3-10-1-2-13(31)8-15(10)20(9-14)37(34,35)30-12-6-18(25)22(28)19(26)7-12/h1-9,29-31H
InChIKeyHUTLLJJMLPMYSC-UHFFFAOYSA-N
MW661.20 g/mol
LogP8.07
Rot. Bonds6

About 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide

7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide (PubChem CID 86634480) has the molecular formula C22H12Cl6N2O5S2 and a molecular weight of 661.20 g/mol. Its IUPAC name is 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide.

Molecular Properties

Compound Name7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide
PubChem CID86634480
Molecular FormulaC22H12Cl6N2O5S2
Molecular Weight661.20 g/mol
Exact Mass657.83
IUPAC Name7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)c2cc(O)ccc2c1
InChIInChI=1S/C22H12Cl6N2O5S2/c23-16-4-11(5-17(24)21(16)27)29-36(32,33)14-3-10-1-2-13(31)8-15(10)20(9-14)37(34,35)30-12-6-18(25)22(28)19(26)7-12/h1-9,29-31H
InChIKeyHUTLLJJMLPMYSC-UHFFFAOYSA-N
XLogP8.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-1-N,3-N-diphenylnaphthalene-1,3-disulfonamide
CID 1376755
7-hydroxy-1-N,3-N-bis(3-methylphenyl)naphthalene-1,3-disulfonamide
CID 86634474
1-N,3-N-bis(3-chloro-2-fluorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
CID 86634483
7-hydroxynaphthalene-1,3-disulfonyl chloride
CID 86634467
N-(3,5-dichloro-4-hydroxyphenyl)naphthalene-2-sulfonamide
CID 1137620
7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 88674163
5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid
CID 54292180
2,4,5-trichloro-N-(3-hydroxyphenyl)benzenesulfonamide
CID 39845466
3-chloro-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 82885473
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
3,5-dichloro-N-(5-chloro-6-formylnaphthalen-2-yl)benzenesulfonamide
CID 87200093
5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid
CID 54405155

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide?
The IUPAC name of 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide (CID 86634480) is 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide.
What is the SMILES notation for 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide?
The canonical SMILES for 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide is O=S(=O)(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)c2cc(O)ccc2c1.
What is the InChIKey of 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide?
The InChIKey is HUTLLJJMLPMYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl6N2O5S2/c23-16-4-11(5-17(24)21(16)27)29-36(32,33)14-3-10-1-2-13(31)8-15(10)20(9-14)37(34,35)30-12-6-18(25)22(28)19(26)7-12/h1-9,29-31H.
What are the key properties of 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide?
7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide has a molecular weight of 661.20 g/mol, XLogP of 8.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide is sourced from PubChem (CID 86634480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).