2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide

C12H20ClNO4S — CID 23319887

IUPAC2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide
SMILESCC(CO)(CO)CCl.Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H9NO2S.C5H11ClO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2-6,3-7)4-8/h2-5H,1H3,(H2,8,9,10);7-8H,2-4H2,1H3
InChIKeyCRQFNHYBIABHGZ-UHFFFAOYSA-N
MW309.81 g/mol
LogP0.86
Rot. Bonds4

About 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide

2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide (PubChem CID 23319887) has the molecular formula C12H20ClNO4S and a molecular weight of 309.81 g/mol. Its IUPAC name is 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide
PubChem CID23319887
Molecular FormulaC12H20ClNO4S
Molecular Weight309.81 g/mol
Exact Mass309.08
IUPAC Name2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide
SMILESCC(CO)(CO)CCl.Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H9NO2S.C5H11ClO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2-6,3-7)4-8/h2-5H,1H3,(H2,8,9,10);7-8H,2-4H2,1H3
InChIKeyCRQFNHYBIABHGZ-UHFFFAOYSA-N
XLogP0.86
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
aminourea;4-methylbenzenesulfonamide
CID 174801132
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
CID 86591834
4-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 68722995
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
p-t-Butylbenzenesulfonamide potassium
CID 66748434
methanol;4-methylbenzenesulfonamide;4-oxobutanamide
CID 143044654

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide (CID 23319887) is 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide is CC(CO)(CO)CCl.Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide?
The InChIKey is CRQFNHYBIABHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C5H11ClO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2-6,3-7)4-8/h2-5H,1H3,(H2,8,9,10);7-8H,2-4H2,1H3.
What are the key properties of 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide?
2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide has a molecular weight of 309.81 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-methylpropane-1,3-diol;4-methylbenzenesulfonamide is sourced from PubChem (CID 23319887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).