sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid

C16H10ClNNaO5S+ — CID 54609602

IUPACsodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
SMILESO=C1C(Cl)=C(Nc2ccc(S(=O)(=O)O)cc2)C(=O)c2ccccc21.[Na+]
InChIInChI=1S/C16H10ClNO5S.Na/c17-13-14(16(20)12-4-2-1-3-11(12)15(13)19)18-9-5-7-10(8-6-9)24(21,22)23;/h1-8,18H,(H,21,22,23);/q;+1
InChIKeyIAMWSTWHYJUUBZ-UHFFFAOYSA-N
MW386.77 g/mol
LogP-0.12
Rot. Bonds3

About sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid

sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid (PubChem CID 54609602) has the molecular formula C16H10ClNNaO5S+ and a molecular weight of 386.77 g/mol. Its IUPAC name is sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
PubChem CID54609602
Molecular FormulaC16H10ClNNaO5S+
Molecular Weight386.77 g/mol
Exact Mass385.99
IUPAC Namesodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
SMILESO=C1C(Cl)=C(Nc2ccc(S(=O)(=O)O)cc2)C(=O)c2ccccc21.[Na+]
InChIInChI=1S/C16H10ClNO5S.Na/c17-13-14(16(20)12-4-2-1-3-11(12)15(13)19)18-9-5-7-10(8-6-9)24(21,22)23;/h1-8,18H,(H,21,22,23);/q;+1
InChIKeyIAMWSTWHYJUUBZ-UHFFFAOYSA-N
XLogP-0.12
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione
CID 122193901
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 162674851
2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
CID 3626997
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
2-chloro-3-(4-piperazin-1-ylanilino)naphthalene-1,4-dione
CID 126537946
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-4-ylbenzamide
CID 162655089
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
2-chloro-3-[(2-oxochromen-6-yl)amino]naphthalene-1,4-dione
CID 139085823

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid?
The IUPAC name of sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid (CID 54609602) is sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid is O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)O)cc2)C(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid?
The InChIKey is IAMWSTWHYJUUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO5S.Na/c17-13-14(16(20)12-4-2-1-3-11(12)15(13)19)18-9-5-7-10(8-6-9)24(21,22)23;/h1-8,18H,(H,21,22,23);/q;+1.
What are the key properties of sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid?
sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid has a molecular weight of 386.77 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 54609602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).