[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate

C13H9BrClNO4S — CID 126081877

IUPAC[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Br)cc1/C=N\O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClNO4S/c14-10-1-6-13(9(7-10)8-16-17)20-21(18,19)12-4-2-11(15)3-5-12/h1-8,17H/b16-8-
InChIKeyWNICYSOZZZGSKB-PXNMLYILSA-N
MW390.64 g/mol
LogP3.68
Rot. Bonds4

About [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate

[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126081877) has the molecular formula C13H9BrClNO4S and a molecular weight of 390.64 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126081877
Molecular FormulaC13H9BrClNO4S
Molecular Weight390.64 g/mol
Exact Mass388.91
IUPAC Name[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Br)cc1/C=N\O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClNO4S/c14-10-1-6-13(9(7-10)8-16-17)20-21(18,19)12-4-2-11(15)3-5-12/h1-8,17H/b16-8-
InChIKeyWNICYSOZZZGSKB-PXNMLYILSA-N
XLogP3.68
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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

N-[[5-bromo-2-[2-(4-chlorophenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20990708
[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076938
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126078576
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
(NE)-N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898107
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217666
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126069407
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
(NE)-N-[[5-bromo-2-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 90156005

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126081877) is [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(Br)cc1/C=N\O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is WNICYSOZZZGSKB-PXNMLYILSA-N. The full InChI is InChI=1S/C13H9BrClNO4S/c14-10-1-6-13(9(7-10)8-16-17)20-21(18,19)12-4-2-11(15)3-5-12/h1-8,17H/b16-8-.
What are the key properties of [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate?
[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 390.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126081877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).