sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide

C11H13ClNNaO5S — CID 140749008

IUPACsodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H](COS([NH-])(=O)=O)O1.[Na+]
InChIInChI=1S/C11H13ClNO5S.Na/c1-11(2)17-9-4-3-7(12)5-8(9)10(18-11)6-16-19(13,14)15;/h3-5,10H,6H2,1-2H3,(H-,13,14,15);/q-1;+1/t10-;/m0./s1
InChIKeyCONGBFVNUXAZDX-PPHPATTJSA-N
MW329.74 g/mol
LogP-0.16
Rot. Bonds3

About sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide

sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide (PubChem CID 140749008) has the molecular formula C11H13ClNNaO5S and a molecular weight of 329.74 g/mol. Its IUPAC name is sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide.

Molecular Properties

Compound Namesodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
PubChem CID140749008
Molecular FormulaC11H13ClNNaO5S
Molecular Weight329.74 g/mol
Exact Mass329.01
IUPAC Namesodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H](COS([NH-])(=O)=O)O1.[Na+]
InChIInChI=1S/C11H13ClNO5S.Na/c1-11(2)17-9-4-3-7(12)5-8(9)10(18-11)6-16-19(13,14)15;/h3-5,10H,6H2,1-2H3,(H-,13,14,15);/q-1;+1/t10-;/m0./s1
InChIKeyCONGBFVNUXAZDX-PPHPATTJSA-N
XLogP-0.16
TPSA85.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide?
The IUPAC name of sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide (CID 140749008) is sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide.
What is the SMILES notation for sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide?
The canonical SMILES for sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide is CC1(C)Oc2ccc(Cl)cc2[C@H](COS([NH-])(=O)=O)O1.[Na+].
What is the InChIKey of sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide?
The InChIKey is CONGBFVNUXAZDX-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13ClNO5S.Na/c1-11(2)17-9-4-3-7(12)5-8(9)10(18-11)6-16-19(13,14)15;/h3-5,10H,6H2,1-2H3,(H-,13,14,15);/q-1;+1/t10-;/m0./s1.
What are the key properties of sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide?
sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide has a molecular weight of 329.74 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide is sourced from PubChem (CID 140749008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).