(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate

C16H11ClN2O5S — CID 52565310

IUPAC(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c2cccnc12
InChIInChI=1S/C16H11ClN2O5S/c1-10-4-7-15(12-3-2-8-18-16(10)12)25(22,23)24-14-6-5-11(19(20)21)9-13(14)17/h2-9H,1H3
InChIKeyCOJBHBRFVBUVBT-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.87
Rot. Bonds4

About (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate

(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate (PubChem CID 52565310) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
PubChem CID52565310
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Name(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c2cccnc12
InChIInChI=1S/C16H11ClN2O5S/c1-10-4-7-15(12-3-2-8-18-16(10)12)25(22,23)24-14-6-5-11(19(20)21)9-13(14)17/h2-9H,1H3
InChIKeyCOJBHBRFVBUVBT-UHFFFAOYSA-N
XLogP3.87
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
CID 46556074
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670
2-(5-chloroquinolin-8-yl)oxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 8716261
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052
8-chloro-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43832735
5-chloro-8-[(2-methoxy-4-nitrophenoxy)methyl]quinoline
CID 60619402

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate?
The IUPAC name of (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate (CID 52565310) is (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c2cccnc12.
What is the InChIKey of (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate?
The InChIKey is COJBHBRFVBUVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c1-10-4-7-15(12-3-2-8-18-16(10)12)25(22,23)24-14-6-5-11(19(20)21)9-13(14)17/h2-9H,1H3.
What are the key properties of (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate?
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate has a molecular weight of 378.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate is sourced from PubChem (CID 52565310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).