3-[(1R)-1-chloropropyl]sulfonylpropylbenzene

C12H17ClO2S — CID 94036807

IUPAC3-[(1R)-1-chloropropyl]sulfonylpropylbenzene
SMILESCC[C@@H](Cl)S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C12H17ClO2S/c1-2-12(13)16(14,15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m0/s1
InChIKeyKJIUHNZQFFVPKQ-LBPRGKRZSA-N
MW260.79 g/mol
LogP3.01
Rot. Bonds6

About 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene

3-[(1R)-1-chloropropyl]sulfonylpropylbenzene (PubChem CID 94036807) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene.

Molecular Properties

Compound Name3-[(1R)-1-chloropropyl]sulfonylpropylbenzene
PubChem CID94036807
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name3-[(1R)-1-chloropropyl]sulfonylpropylbenzene
SMILESCC[C@@H](Cl)S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C12H17ClO2S/c1-2-12(13)16(14,15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m0/s1
InChIKeyKJIUHNZQFFVPKQ-LBPRGKRZSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenylpropylsulfonyl)butan-2-ol
CID 122142904
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
4-phenylbutane-1-sulfonyl chloride
CID 13237419
1,1-dichloroethane;pentylbenzene
CID 158559289
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
3-(2-ethoxyethylsulfonyl)propylbenzene
CID 78832413
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
4-phenylbutylbenzene
CID 141301927
5-methylheptylbenzene
CID 564254
2-(dibromomethylsulfonyl)ethylbenzene
CID 66788581

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene?
The IUPAC name of 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene (CID 94036807) is 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene.
What is the SMILES notation for 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene?
The canonical SMILES for 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene is CC[C@@H](Cl)S(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene?
The InChIKey is KJIUHNZQFFVPKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-2-12(13)16(14,15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene?
3-[(1R)-1-chloropropyl]sulfonylpropylbenzene has a molecular weight of 260.79 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-chloropropyl]sulfonylpropylbenzene is sourced from PubChem (CID 94036807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).