sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate

C9H8BrNaO6S — CID 103573910

IUPACsodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1cc(Br)c2c(c1)OCCO2.[Na+]
InChIInChI=1S/C9H9BrO6S.Na/c10-6-3-5(9(11)17(12,13)14)4-7-8(6)16-2-1-15-7;/h3-4,9,11H,1-2H2,(H,12,13,14);/q;+1/p-1
InChIKeyYDCPXCLTQUFQDW-UHFFFAOYSA-M
MW347.12 g/mol
LogP-2.24
Rot. Bonds2

About sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate

sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate (PubChem CID 103573910) has the molecular formula C9H8BrNaO6S and a molecular weight of 347.12 g/mol. Its IUPAC name is sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
PubChem CID103573910
Molecular FormulaC9H8BrNaO6S
Molecular Weight347.12 g/mol
Exact Mass345.91
IUPAC Namesodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1cc(Br)c2c(c1)OCCO2.[Na+]
InChIInChI=1S/C9H9BrO6S.Na/c10-6-3-5(9(11)17(12,13)14)4-7-8(6)16-2-1-15-7;/h3-4,9,11H,1-2H2,(H,12,13,14);/q;+1/p-1
InChIKeyYDCPXCLTQUFQDW-UHFFFAOYSA-M
XLogP-2.24
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride
CID 114827540
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 62398451
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035117
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
CID 106651073
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755

Frequently Asked Questions

What is the IUPAC name of sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate?
The IUPAC name of sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate (CID 103573910) is sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1cc(Br)c2c(c1)OCCO2.[Na+].
What is the InChIKey of sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate?
The InChIKey is YDCPXCLTQUFQDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9BrO6S.Na/c10-6-3-5(9(11)17(12,13)14)4-7-8(6)16-2-1-15-7;/h3-4,9,11H,1-2H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate?
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate has a molecular weight of 347.12 g/mol, XLogP of -2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate is sourced from PubChem (CID 103573910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).