sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid

C15H14Cl2NaO5S+ — CID 54605854

IUPACsodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid
SMILESCC(C)(c1ccc(O)c(Cl)c1)c1cc(Cl)c(O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C15H14Cl2O5S.Na/c1-15(2,8-3-4-12(18)10(16)5-8)9-6-11(17)14(19)13(7-9)23(20,21)22;/h3-7,18-19H,1-2H3,(H,20,21,22);/q;+1
InChIKeySXVCLVCRENHPOA-UHFFFAOYSA-N
MW400.24 g/mol
LogP0.98
Rot. Bonds3

About sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid

sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid (PubChem CID 54605854) has the molecular formula C15H14Cl2NaO5S+ and a molecular weight of 400.24 g/mol. Its IUPAC name is sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid
PubChem CID54605854
Molecular FormulaC15H14Cl2NaO5S+
Molecular Weight400.24 g/mol
Exact Mass398.98
IUPAC Namesodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid
SMILESCC(C)(c1ccc(O)c(Cl)c1)c1cc(Cl)c(O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C15H14Cl2O5S.Na/c1-15(2,8-3-4-12(18)10(16)5-8)9-6-11(17)14(19)13(7-9)23(20,21)22;/h3-7,18-19H,1-2H3,(H,20,21,22);/q;+1
InChIKeySXVCLVCRENHPOA-UHFFFAOYSA-N
XLogP0.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
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 sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid?
The IUPAC name of sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid (CID 54605854) is sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid is CC(C)(c1ccc(O)c(Cl)c1)c1cc(Cl)c(O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid?
The InChIKey is SXVCLVCRENHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O5S.Na/c1-15(2,8-3-4-12(18)10(16)5-8)9-6-11(17)14(19)13(7-9)23(20,21)22;/h3-7,18-19H,1-2H3,(H,20,21,22);/q;+1.
What are the key properties of sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid?
sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid has a molecular weight of 400.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 54605854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).