(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate

C16H9ClO6S — CID 154368446

IUPAC(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate
SMILESO=C(Cl)c1cccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C16H9ClO6S/c17-16(19)11-2-1-3-13(8-11)24(20,21)23-12-6-4-10-5-7-15(18)22-14(10)9-12/h1-9H
InChIKeyGHBJWLQPPFHRDO-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.94
Rot. Bonds4

About (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate

(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate (PubChem CID 154368446) has the molecular formula C16H9ClO6S and a molecular weight of 364.76 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate
PubChem CID154368446
Molecular FormulaC16H9ClO6S
Molecular Weight364.76 g/mol
Exact Mass363.98
IUPAC Name(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate
SMILESO=C(Cl)c1cccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C16H9ClO6S/c17-16(19)11-2-1-3-13(8-11)24(20,21)23-12-6-4-10-5-7-15(18)22-14(10)9-12/h1-9H
InChIKeyGHBJWLQPPFHRDO-UHFFFAOYSA-N
XLogP2.94
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
CID 30326153
potassium (2-oxochromen-7-yl) sulfate
CID 46781774
(3-methylphenyl) 2-oxochromene-6-sulfonate
CID 13042915
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
CID 52565426
(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate (CID 154368446) is (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate is O=C(Cl)c1cccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate?
The InChIKey is GHBJWLQPPFHRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO6S/c17-16(19)11-2-1-3-13(8-11)24(20,21)23-12-6-4-10-5-7-15(18)22-14(10)9-12/h1-9H.
What are the key properties of (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate?
(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate has a molecular weight of 364.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate is sourced from PubChem (CID 154368446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).