sodium;(2-chlorophenyl) propane-1-sulfonate;hydride

C9H12ClNaO3S — CID 175539061

IUPACsodium;(2-chlorophenyl) propane-1-sulfonate;hydride
SMILESCCCS(=O)(=O)Oc1ccccc1Cl.[H-].[Na+]
InChIInChI=1S/C9H11ClO3S.Na.H/c1-2-7-14(11,12)13-9-6-4-3-5-8(9)10;;/h3-6H,2,7H2,1H3;;/q;+1;-1
InChIKeyVHIZMQHBAQMLKM-UHFFFAOYSA-N
MW258.70 g/mol
LogP-0.42
Rot. Bonds4

About sodium;(2-chlorophenyl) propane-1-sulfonate;hydride

sodium;(2-chlorophenyl) propane-1-sulfonate;hydride (PubChem CID 175539061) has the molecular formula C9H12ClNaO3S and a molecular weight of 258.70 g/mol. Its IUPAC name is sodium;(2-chlorophenyl) propane-1-sulfonate;hydride.

Molecular Properties

Compound Namesodium;(2-chlorophenyl) propane-1-sulfonate;hydride
PubChem CID175539061
Molecular FormulaC9H12ClNaO3S
Molecular Weight258.70 g/mol
Exact Mass258.01
IUPAC Namesodium;(2-chlorophenyl) propane-1-sulfonate;hydride
SMILESCCCS(=O)(=O)Oc1ccccc1Cl.[H-].[Na+]
InChIInChI=1S/C9H11ClO3S.Na.H/c1-2-7-14(11,12)13-9-6-4-3-5-8(9)10;;/h3-6H,2,7H2,1H3;;/q;+1;-1
InChIKeyVHIZMQHBAQMLKM-UHFFFAOYSA-N
XLogP-0.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
(2-chlorophenyl) benzenesulfonate
CID 21122233
10H-phenothiazin-1-yl propane-1-sulfonate
CID 91514583
(2-ethylphenyl) ethanesulfonate
CID 141068945
[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
CID 21102713
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
(3-methyl-2-nitrophenyl) propane-1-sulfonate
CID 117063881
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
propylsulfonyl benzenesulfonate
CID 174788373
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330

Frequently Asked Questions

What is the IUPAC name of sodium;(2-chlorophenyl) propane-1-sulfonate;hydride?
The IUPAC name of sodium;(2-chlorophenyl) propane-1-sulfonate;hydride (CID 175539061) is sodium;(2-chlorophenyl) propane-1-sulfonate;hydride.
What is the SMILES notation for sodium;(2-chlorophenyl) propane-1-sulfonate;hydride?
The canonical SMILES for sodium;(2-chlorophenyl) propane-1-sulfonate;hydride is CCCS(=O)(=O)Oc1ccccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;(2-chlorophenyl) propane-1-sulfonate;hydride?
The InChIKey is VHIZMQHBAQMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S.Na.H/c1-2-7-14(11,12)13-9-6-4-3-5-8(9)10;;/h3-6H,2,7H2,1H3;;/q;+1;-1.
What are the key properties of sodium;(2-chlorophenyl) propane-1-sulfonate;hydride?
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride has a molecular weight of 258.70 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2-chlorophenyl) propane-1-sulfonate;hydride is sourced from PubChem (CID 175539061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).