[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid

C11H13Cl2NO5S — CID 129068497

IUPAC[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCC1OC(c2c(Cl)cccc2Cl)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C11H13Cl2NO5S/c1-6-18-10(9-7(12)4-3-5-8(9)13)11(19-6)14(2)20(15,16)17/h3-6,10-11H,1-2H3,(H,15,16,17)
InChIKeyMMJXOLZOTPBBLE-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.49
Rot. Bonds3

About [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid

[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid (PubChem CID 129068497) has the molecular formula C11H13Cl2NO5S and a molecular weight of 342.20 g/mol. Its IUPAC name is [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid.

Molecular Properties

Compound Name[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
PubChem CID129068497
Molecular FormulaC11H13Cl2NO5S
Molecular Weight342.20 g/mol
Exact Mass340.99
IUPAC Name[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCC1OC(c2c(Cl)cccc2Cl)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C11H13Cl2NO5S/c1-6-18-10(9-7(12)4-3-5-8(9)13)11(19-6)14(2)20(15,16)17/h3-6,10-11H,1-2H3,(H,15,16,17)
InChIKeyMMJXOLZOTPBBLE-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-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068448
methyl (4R,5S)-5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175903126
[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 122638297
(2S,3R,4S,5R,6S)-6-(2,6-dichlorophenyl)-2,3,5-trimethyloxane-2,4-diol
CID 139258977
3-chloro-2-(2-methylcyclopropyl)phenol
CID 89070778
4-(2,6-dichlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 144861861
(5S,6S)-6-(2,6-dichlorophenyl)-5-hydroxy-4-methyl-1,3-oxazinan-2-one
CID 71182300
3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 113351322
N-(2-chloro-6-methylphenyl)-N-methylmethanesulfonamide
CID 166647420
2,6-dichloro-N,N-diethylbenzenesulfonamide
CID 3331535
5-chloro-3,3-difluoro-4-methyl-2,4-dihydrochromene;ethane
CID 156843570
ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 118151807

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The IUPAC name of [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid (CID 129068497) is [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid.
What is the SMILES notation for [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The canonical SMILES for [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid is CC1OC(c2c(Cl)cccc2Cl)C(N(C)S(=O)(=O)O)O1.
What is the InChIKey of [5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The InChIKey is MMJXOLZOTPBBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO5S/c1-6-18-10(9-7(12)4-3-5-8(9)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-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
[5-(2,6-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-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid is sourced from PubChem (CID 129068497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).