[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid

C11H16ClNO5S — CID 7329616

IUPAC[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCc1cc(OC[C@H](O)CN(C)S(=O)(=O)O)ccc1Cl
InChIInChI=1S/C11H16ClNO5S/c1-8-5-10(3-4-11(8)12)18-7-9(14)6-13(2)19(15,16)17/h3-5,9,14H,6-7H2,1-2H3,(H,15,16,17)/t9-/m1/s1
InChIKeyGYLSKXLZOIFOKQ-SECBINFHSA-N
MW309.77 g/mol
LogP1.12
Rot. Bonds6

About [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid

[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid (PubChem CID 7329616) has the molecular formula C11H16ClNO5S and a molecular weight of 309.77 g/mol. Its IUPAC name is [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
PubChem CID7329616
Molecular FormulaC11H16ClNO5S
Molecular Weight309.77 g/mol
Exact Mass309.04
IUPAC Name[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCc1cc(OC[C@H](O)CN(C)S(=O)(=O)O)ccc1Cl
InChIInChI=1S/C11H16ClNO5S/c1-8-5-10(3-4-11(8)12)18-7-9(14)6-13(2)19(15,16)17/h3-5,9,14H,6-7H2,1-2H3,(H,15,16,17)/t9-/m1/s1
InChIKeyGYLSKXLZOIFOKQ-SECBINFHSA-N
XLogP1.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The IUPAC name of [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid (CID 7329616) is [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid.
What is the SMILES notation for [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The canonical SMILES for [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid is Cc1cc(OC[C@H](O)CN(C)S(=O)(=O)O)ccc1Cl.
What is the InChIKey of [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The InChIKey is GYLSKXLZOIFOKQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H16ClNO5S/c1-8-5-10(3-4-11(8)12)18-7-9(14)6-13(2)19(15,16)17/h3-5,9,14H,6-7H2,1-2H3,(H,15,16,17)/t9-/m1/s1.
What are the key properties of [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid has a molecular weight of 309.77 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid is sourced from PubChem (CID 7329616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).