[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid

C11H13Cl2NO5S — CID 129068448

IUPAC[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCC1OC(c2ccc(Cl)cc2Cl)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C11H13Cl2NO5S/c1-6-18-10(8-4-3-7(12)5-9(8)13)11(19-6)14(2)20(15,16)17/h3-6,10-11H,1-2H3,(H,15,16,17)
InChIKeyVCPZHDKDRQWWPK-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.49
Rot. Bonds3

About [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid

[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid (PubChem CID 129068448) has the molecular formula C11H13Cl2NO5S and a molecular weight of 342.20 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid.

Molecular Properties

Compound Name[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
PubChem CID129068448
Molecular FormulaC11H13Cl2NO5S
Molecular Weight342.20 g/mol
Exact Mass340.99
IUPAC Name[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCC1OC(c2ccc(Cl)cc2Cl)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C11H13Cl2NO5S/c1-6-18-10(8-4-3-7(12)5-9(8)13)11(19-6)14(2)20(15,16)17/h3-6,10-11H,1-2H3,(H,15,16,17)
InChIKeyVCPZHDKDRQWWPK-UHFFFAOYSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068497
methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 90018589
2-(2,4-dichlorophenyl)-3-methylsulfonyloxirane
CID 117063408
2-(2,4-dichlorophenyl)-3-phenyloxirane
CID 86087520
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
CID 96561046
1,3-dichlorobenzene;2,4-dichlorophenol
CID 141496393
1-(2,4-dichlorophenyl)-N,N-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 43994129
[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 122638297
methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175002760
[5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 123972056
4,5,9,10-tetrakis(2,4-dichlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374961

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The IUPAC name of [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid (CID 129068448) is [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid.
What is the SMILES notation for [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The canonical SMILES for [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid is CC1OC(c2ccc(Cl)cc2Cl)C(N(C)S(=O)(=O)O)O1.
What is the InChIKey of [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The InChIKey is VCPZHDKDRQWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO5S/c1-6-18-10(8-4-3-7(12)5-9(8)13)11(19-6)14(2)20(15,16)17/h3-6,10-11H,1-2H3,(H,15,16,17).
What are the key properties of [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid has a molecular weight of 342.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid is sourced from PubChem (CID 129068448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).