CID 131871996

C8H7ClNaO5S — CID 131871996

IUPAC—
SMILESO=C(CCl)Oc1ccc(S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C8H7ClO5S.Na/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13;/h1-4H,5H2,(H,11,12,13);
InChIKeyWHZJZBPVPYNAEB-UHFFFAOYSA-N
MW273.65 g/mol
LogP0.70
Rot. Bonds3

About CID 131871996

CID 131871996 (PubChem CID 131871996) has the molecular formula C8H7ClNaO5S and a molecular weight of 273.65 g/mol.

Molecular Properties

Compound NameCID 131871996
PubChem CID131871996
Molecular FormulaC8H7ClNaO5S
Molecular Weight273.65 g/mol
Exact Mass272.96
IUPAC Name—
SMILESO=C(CCl)Oc1ccc(S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C8H7ClO5S.Na/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13;/h1-4H,5H2,(H,11,12,13);
InChIKeyWHZJZBPVPYNAEB-UHFFFAOYSA-N
XLogP0.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
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4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
CID 134158447
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456

Frequently Asked Questions

What is the IUPAC name of CID 131871996?
The IUPAC name of CID 131871996 (CID 131871996) is not available.
What is the SMILES notation for CID 131871996?
The canonical SMILES for CID 131871996 is O=C(CCl)Oc1ccc(S(=O)(=O)O)cc1.[Na].
What is the InChIKey of CID 131871996?
The InChIKey is WHZJZBPVPYNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S.Na/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13;/h1-4H,5H2,(H,11,12,13);.
What are the key properties of CID 131871996?
CID 131871996 has a molecular weight of 273.65 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131871996 is sourced from PubChem (CID 131871996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).