CID 163575476

C18H15AlBr2NO5S — CID 163575476

IUPAC—
SMILESCCc1oc2cc(S(=O)(=O)N[Al]C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H13Br2NO5S.CH3.Al/c1-2-13-15(16(21)8-5-11(18)17(22)12(19)6-8)10-4-3-9(26(20,23)24)7-14(10)25-13;;/h3-7H,2H2,1H3,(H3,20,21,22,23,24);1H3;/q;;+1/p-1
InChIKeyOQSYQQPEQISXTJ-UHFFFAOYSA-M
MW544.18 g/mol
LogP4.40
Rot. Bonds6

About CID 163575476

CID 163575476 (PubChem CID 163575476) has the molecular formula C18H15AlBr2NO5S and a molecular weight of 544.18 g/mol.

Molecular Properties

Compound NameCID 163575476
PubChem CID163575476
Molecular FormulaC18H15AlBr2NO5S
Molecular Weight544.18 g/mol
Exact Mass541.89
IUPAC Name—
SMILESCCc1oc2cc(S(=O)(=O)N[Al]C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H13Br2NO5S.CH3.Al/c1-2-13-15(16(21)8-5-11(18)17(22)12(19)6-8)10-4-3-9(26(20,23)24)7-14(10)25-13;;/h3-7H,2H2,1H3,(H3,20,21,22,23,24);1H3;/q;;+1/p-1
InChIKeyOQSYQQPEQISXTJ-UHFFFAOYSA-M
XLogP4.40
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.18
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 163575476?
The IUPAC name of CID 163575476 (CID 163575476) is not available.
What is the SMILES notation for CID 163575476?
The canonical SMILES for CID 163575476 is CCc1oc2cc(S(=O)(=O)N[Al]C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of CID 163575476?
The InChIKey is OQSYQQPEQISXTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13Br2NO5S.CH3.Al/c1-2-13-15(16(21)8-5-11(18)17(22)12(19)6-8)10-4-3-9(26(20,23)24)7-14(10)25-13;;/h3-7H,2H2,1H3,(H3,20,21,22,23,24);1H3;/q;;+1/p-1.
What are the key properties of CID 163575476?
CID 163575476 has a molecular weight of 544.18 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163575476 is sourced from PubChem (CID 163575476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).