1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene

C16H16Cl2NO2S- — CID 175087615

IUPAC1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene
SMILESCC(=CNS(=O)[O-])c1ccc(Cl)c(Cl)c1.Cc1ccccc1
InChIInChI=1S/C9H9Cl2NO2S.C7H8/c1-6(5-12-15(13)14)7-2-3-8(10)9(11)4-7;1-7-5-3-2-4-6-7/h2-5,12H,1H3,(H,13,14);2-6H,1H3/p-1
InChIKeyOAULOOHTIVOAIL-UHFFFAOYSA-M
MW357.28 g/mol
LogP4.73
Rot. Bonds3

About 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene

1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene (PubChem CID 175087615) has the molecular formula C16H16Cl2NO2S- and a molecular weight of 357.28 g/mol. Its IUPAC name is 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene.

Molecular Properties

Compound Name1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene
PubChem CID175087615
Molecular FormulaC16H16Cl2NO2S-
Molecular Weight357.28 g/mol
Exact Mass356.03
IUPAC Name1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene
SMILESCC(=CNS(=O)[O-])c1ccc(Cl)c(Cl)c1.Cc1ccccc1
InChIInChI=1S/C9H9Cl2NO2S.C7H8/c1-6(5-12-15(13)14)7-2-3-8(10)9(11)4-7;1-7-5-3-2-4-6-7/h2-5,12H,1H3,(H,13,14);2-6H,1H3/p-1
InChIKeyOAULOOHTIVOAIL-UHFFFAOYSA-M
XLogP4.73
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-bromoprop-1-en-2-yl]-1,2-dichlorobenzene
CID 87184625
hydrogen sulfite;toluene;hydrate
CID 69184571
1,2-dichloro-4-[(E)-4-chlorobut-2-en-2-yl]benzene
CID 131856850
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
1,2-dichloro-4-[(2E)-4-chloropenta-2,4-dien-2-yl]benzene
CID 89400242
(NZ)-N-[1-(3,4-dichlorophenyl)ethylidene]methanesulfinamide
CID 164646072
amino(oxo)methanesulfinate;toluene
CID 174496429
(3,4-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 2758091
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
N'-(3,4-dichlorophenyl)sulfonyl-4-methylbenzohydrazide
CID 8616698
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
CID 57367550

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene?
The IUPAC name of 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene (CID 175087615) is 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene.
What is the SMILES notation for 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene?
The canonical SMILES for 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene is CC(=CNS(=O)[O-])c1ccc(Cl)c(Cl)c1.Cc1ccccc1.
What is the InChIKey of 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene?
The InChIKey is OAULOOHTIVOAIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9Cl2NO2S.C7H8/c1-6(5-12-15(13)14)7-2-3-8(10)9(11)4-7;1-7-5-3-2-4-6-7/h2-5,12H,1H3,(H,13,14);2-6H,1H3/p-1.
What are the key properties of 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene?
1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene has a molecular weight of 357.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[1-(sulfinatoamino)prop-1-en-2-yl]benzene;toluene is sourced from PubChem (CID 175087615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).