sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate

C13H18ClNaO4S — CID 139938240

IUPACsodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate
SMILESCCCC(Cl)CC(C)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H19ClO4S.Na/c1-3-4-11(14)9-10(2)18-12-5-7-13(8-6-12)19(15,16)17;/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyOQNBSDNNAHTTDD-UHFFFAOYSA-M
MW328.79 g/mol
LogP0.16
Rot. Bonds7

About sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate

sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate (PubChem CID 139938240) has the molecular formula C13H18ClNaO4S and a molecular weight of 328.79 g/mol. Its IUPAC name is sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate
PubChem CID139938240
Molecular FormulaC13H18ClNaO4S
Molecular Weight328.79 g/mol
Exact Mass328.05
IUPAC Namesodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate
SMILESCCCC(Cl)CC(C)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H19ClO4S.Na/c1-3-4-11(14)9-10(2)18-12-5-7-13(8-6-12)19(15,16)17;/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyOQNBSDNNAHTTDD-UHFFFAOYSA-M
XLogP0.16
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloroheptan-2-yloxy)benzenesulfonic acid
CID 139938241
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
4-(difluoromethoxy)benzenesulfonate
CID 150290603
sodium 4-undecoxybenzenesulfonate
CID 139816425
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
CID 173175626
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate?
The IUPAC name of sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate (CID 139938240) is sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate?
The canonical SMILES for sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate is CCCC(Cl)CC(C)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate?
The InChIKey is OQNBSDNNAHTTDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19ClO4S.Na/c1-3-4-11(14)9-10(2)18-12-5-7-13(8-6-12)19(15,16)17;/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate?
sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate has a molecular weight of 328.79 g/mol, XLogP of 0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-chloroheptan-2-yloxy)benzenesulfonate is sourced from PubChem (CID 139938240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).