7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid

C20H15ClN2O7S2 — CID 87725234

IUPAC7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)Oc3c(Cl)cc(S(=O)(=O)O)c4ccc(C)nc34)ccc(O)c2n1
InChIInChI=1S/C20H15ClN2O7S2/c1-10-3-5-12-16(8-7-15(24)18(12)22-10)32(28,29)30-20-14(21)9-17(31(25,26)27)13-6-4-11(2)23-19(13)20/h3-9,24H,1-2H3,(H,25,26,27)
InChIKeyMHOGEEMFCQDOHL-UHFFFAOYSA-N
MW494.93 g/mol
LogP3.77
Rot. Bonds4

About 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid

7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid (PubChem CID 87725234) has the molecular formula C20H15ClN2O7S2 and a molecular weight of 494.93 g/mol. Its IUPAC name is 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid.

Molecular Properties

Compound Name7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid
PubChem CID87725234
Molecular FormulaC20H15ClN2O7S2
Molecular Weight494.93 g/mol
Exact Mass494.00
IUPAC Name7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)Oc3c(Cl)cc(S(=O)(=O)O)c4ccc(C)nc34)ccc(O)c2n1
InChIInChI=1S/C20H15ClN2O7S2/c1-10-3-5-12-16(8-7-15(24)18(12)22-10)32(28,29)30-20-14(21)9-17(31(25,26)27)13-6-4-11(2)23-19(13)20/h3-9,24H,1-2H3,(H,25,26,27)
InChIKeyMHOGEEMFCQDOHL-UHFFFAOYSA-N
XLogP3.77
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-Chloro-5-(4-fluorophenyl)sulfonyl-quinolin-8-ol
CID 122440007
7-Chloro-5-pyrrolidin-1-ylsulfonylquinolin-8-ol
CID 122440022
7-Chloro-5-(4-methylphenyl)sulfonylquinolin-8-ol
CID 122441945
8-hydroxy-2-methyl-quinoline-5-sulfonic Acid
CID 1712276
N-(3-chlorophenyl)-8-hydroxy-N-methylquinoline-5-sulfonamide
CID 137660968
3,7-Dichloro-8-hydroxy-5-quinolinesulfonic acid
CID 395840
7-Chloro-8-hydroxyquinoline-5-sulfonic acid
CID 10083925
7-Chloro-5-[4-(trifluoromethyl)phenyl]sulfonylquinolin-8-ol
CID 122440027
7-Chloro-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-quinolin-8-ol
CID 122442028
2-Methyl-8-quinolyl 5-chloro-2-methylbenzenesulfonate
CID 2278655
2-Chloro-8-hydroxy-7-iodoquinoline-5-sulfonic acid
CID 129637659
Monochloro-8-quinolinol-5-sulfonic acid
CID 129706770

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid?
The IUPAC name of 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid (CID 87725234) is 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid.
What is the SMILES notation for 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid?
The canonical SMILES for 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid is Cc1ccc2c(S(=O)(=O)Oc3c(Cl)cc(S(=O)(=O)O)c4ccc(C)nc34)ccc(O)c2n1.
What is the InChIKey of 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid?
The InChIKey is MHOGEEMFCQDOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O7S2/c1-10-3-5-12-16(8-7-15(24)18(12)22-10)32(28,29)30-20-14(21)9-17(31(25,26)27)13-6-4-11(2)23-19(13)20/h3-9,24H,1-2H3,(H,25,26,27).
What are the key properties of 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid?
7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid has a molecular weight of 494.93 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(8-hydroxy-2-methylquinolin-5-yl)sulfonyloxy-2-methylquinoline-5-sulfonic acid is sourced from PubChem (CID 87725234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).