2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate

C10H12ClO4S- — CID 97050429

IUPAC2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate
SMILESCC[C@@](O)(OC)c1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C10H13ClO4S/c1-3-10(12,15-2)7-4-5-8(11)9(6-7)16(13)14/h4-6,12H,3H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1
InChIKeyIOYREIFBUJPHQZ-SNVBAGLBSA-M
MW263.72 g/mol
LogP1.78
Rot. Bonds4

About 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate

2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate (PubChem CID 97050429) has the molecular formula C10H12ClO4S- and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate.

Molecular Properties

Compound Name2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate
PubChem CID97050429
Molecular FormulaC10H12ClO4S-
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC Name2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate
SMILESCC[C@@](O)(OC)c1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C10H13ClO4S/c1-3-10(12,15-2)7-4-5-8(11)9(6-7)16(13)14/h4-6,12H,3H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1
InChIKeyIOYREIFBUJPHQZ-SNVBAGLBSA-M
XLogP1.78
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate?
The IUPAC name of 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate (CID 97050429) is 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate.
What is the SMILES notation for 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate?
The canonical SMILES for 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate is CC[C@@](O)(OC)c1ccc(Cl)c(S(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate?
The InChIKey is IOYREIFBUJPHQZ-SNVBAGLBSA-M. The full InChI is InChI=1S/C10H13ClO4S/c1-3-10(12,15-2)7-4-5-8(11)9(6-7)16(13)14/h4-6,12H,3H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1.
What are the key properties of 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate?
2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate has a molecular weight of 263.72 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate is sourced from PubChem (CID 97050429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).