2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride

C14H21ClO3S — CID 64999671

IUPAC2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride
SMILESCC(C)(COCCCc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C14H21ClO3S/c1-14(2,12-19(15,16)17)11-18-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyFSVBBEQPWSYPMJ-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.23
Rot. Bonds8

About 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride

2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride (PubChem CID 64999671) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride
PubChem CID64999671
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride
SMILESCC(C)(COCCCc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C14H21ClO3S/c1-14(2,12-19(15,16)17)11-18-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyFSVBBEQPWSYPMJ-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,2-dimethyl-3-(3-phenylpropoxy)propan-1-amine
CID 79626256
2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
CID 79626902
3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999861
8-(8-phenyloctoxy)octylbenzene
CID 56628536
3-decoxypropylbenzene
CID 150065328
4-phenylbutane-1-sulfonyl chloride
CID 13237419
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 70694658
[5-(3,3-dimethyl-5-phenylpentoxy)-3,3-dimethylpentyl]benzene
CID 174996327
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
2,2-dimethyl-3-(3-phenylmethoxypropoxy)propan-1-ol
CID 165127154
10-butoxydecylbenzene
CID 151496754

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride?
The IUPAC name of 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride (CID 64999671) is 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride is CC(C)(COCCCc1ccccc1)CS(=O)(=O)Cl.
What is the InChIKey of 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride?
The InChIKey is FSVBBEQPWSYPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-14(2,12-19(15,16)17)11-18-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride?
2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-phenylpropoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 64999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).