[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid

C10H13Cl2NO5S — CID 2832246

IUPAC[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCN(CC(O)COc1cc(Cl)ccc1Cl)S(=O)(=O)O
InChIInChI=1S/C10H13Cl2NO5S/c1-13(19(15,16)17)5-8(14)6-18-10-4-7(11)2-3-9(10)12/h2-4,8,14H,5-6H2,1H3,(H,15,16,17)
InChIKeyDWNDDVWOYWXNAJ-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.47
Rot. Bonds6

About [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid

[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid (PubChem CID 2832246) has the molecular formula C10H13Cl2NO5S and a molecular weight of 330.19 g/mol. Its IUPAC name is [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid.

Molecular Properties

Compound Name[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid
PubChem CID2832246
Molecular FormulaC10H13Cl2NO5S
Molecular Weight330.19 g/mol
Exact Mass328.99
IUPAC Name[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCN(CC(O)COc1cc(Cl)ccc1Cl)S(=O)(=O)O
InChIInChI=1S/C10H13Cl2NO5S/c1-13(19(15,16)17)5-8(14)6-18-10-4-7(11)2-3-9(10)12/h2-4,8,14H,5-6H2,1H3,(H,15,16,17)
InChIKeyDWNDDVWOYWXNAJ-UHFFFAOYSA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 7329616
[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]azanium
CID 9159109
[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2054528
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028
1-(2,5-dichlorophenoxy)-3-[1-(dimethylamino)propan-2-ylamino]propan-2-ol
CID 82939369
1-(2,5-dichlorophenoxy)-3-[(3-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 3891436
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
methyl 2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60649077
1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 3542105
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 2114447
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The IUPAC name of [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid (CID 2832246) is [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid.
What is the SMILES notation for [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The canonical SMILES for [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid is CN(CC(O)COc1cc(Cl)ccc1Cl)S(=O)(=O)O.
What is the InChIKey of [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The InChIKey is DWNDDVWOYWXNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO5S/c1-13(19(15,16)17)5-8(14)6-18-10-4-7(11)2-3-9(10)12/h2-4,8,14H,5-6H2,1H3,(H,15,16,17).
What are the key properties of [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid?
[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid has a molecular weight of 330.19 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid is sourced from PubChem (CID 2832246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).