(propan-2-ylideneamino) 4-chlorobenzenesulfonate

C9H10ClNO3S — CID 155902962

IUPAC(propan-2-ylideneamino) 4-chlorobenzenesulfonate
SMILESCC(C)=NOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO3S/c1-7(2)11-14-15(12,13)9-5-3-8(10)4-6-9/h3-6H,1-2H3
InChIKeyNOTIFEQFWZHBIM-UHFFFAOYSA-N
MW247.70 g/mol
LogP2.44
Rot. Bonds3

About (propan-2-ylideneamino) 4-chlorobenzenesulfonate

(propan-2-ylideneamino) 4-chlorobenzenesulfonate (PubChem CID 155902962) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is (propan-2-ylideneamino) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 4-chlorobenzenesulfonate
PubChem CID155902962
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name(propan-2-ylideneamino) 4-chlorobenzenesulfonate
SMILESCC(C)=NOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO3S/c1-7(2)11-14-15(12,13)9-5-3-8(10)4-6-9/h3-6H,1-2H3
InChIKeyNOTIFEQFWZHBIM-UHFFFAOYSA-N
XLogP2.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate
CID 2799478
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
CID 2799622
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate
CID 20670583
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
triethylsilyl 4-chlorobenzenesulfonate
CID 87598403
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
CID 87328764
[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-chlorobenzenesulfonate
CID 91046608
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 4-chlorobenzenesulfonate?
The IUPAC name of (propan-2-ylideneamino) 4-chlorobenzenesulfonate (CID 155902962) is (propan-2-ylideneamino) 4-chlorobenzenesulfonate.
What is the SMILES notation for (propan-2-ylideneamino) 4-chlorobenzenesulfonate?
The canonical SMILES for (propan-2-ylideneamino) 4-chlorobenzenesulfonate is CC(C)=NOS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (propan-2-ylideneamino) 4-chlorobenzenesulfonate?
The InChIKey is NOTIFEQFWZHBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-7(2)11-14-15(12,13)9-5-3-8(10)4-6-9/h3-6H,1-2H3.
What are the key properties of (propan-2-ylideneamino) 4-chlorobenzenesulfonate?
(propan-2-ylideneamino) 4-chlorobenzenesulfonate has a molecular weight of 247.70 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 4-chlorobenzenesulfonate is sourced from PubChem (CID 155902962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).