chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate

C19H29ClNO7S2- — CID 161347735

IUPACchloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate
SMILESC.ClCc1ccccc1.NS(=O)(=O)CCO.O=S(=O)([O-])CCOCc1ccccc1
InChIInChI=1S/C9H12O4S.C7H7Cl.C2H7NO3S.CH4/c10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;3-7(5,6)2-1-4;/h1-5H,6-8H2,(H,10,11,12);1-5H,6H2;4H,1-2H2,(H2,3,5,6);1H4/p-1
InChIKeyVNNIZVUUCCVXNI-UHFFFAOYSA-M
MW483.03 g/mol
LogP2.08
Rot. Bonds8

About chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate

chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate (PubChem CID 161347735) has the molecular formula C19H29ClNO7S2- and a molecular weight of 483.03 g/mol. Its IUPAC name is chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate.

Molecular Properties

Compound Namechloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate
PubChem CID161347735
Molecular FormulaC19H29ClNO7S2-
Molecular Weight483.03 g/mol
Exact Mass482.11
IUPAC Namechloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate
SMILESC.ClCc1ccccc1.NS(=O)(=O)CCO.O=S(=O)([O-])CCOCc1ccccc1
InChIInChI=1S/C9H12O4S.C7H7Cl.C2H7NO3S.CH4/c10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;3-7(5,6)2-1-4;/h1-5H,6-8H2,(H,10,11,12);1-5H,6H2;4H,1-2H2,(H2,3,5,6);1H4/p-1
InChIKeyVNNIZVUUCCVXNI-UHFFFAOYSA-M
XLogP2.08
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate
CID 159526268
4-phenylmethoxybutane-1-sulfonate
CID 59763065
sodium 4-phenylmethoxybutane-1-sulfonate
CID 87669395
trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide
CID 158764743
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
4-(2-phenylmethoxyethyl)benzenesulfonamide
CID 70517905
2-ethenylsulfonylethoxymethylbenzene
CID 5141696
chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
2-chloro-N-(2-phenylmethoxyethyl)ethanesulfonamide
CID 131007900
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate?
The IUPAC name of chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate (CID 161347735) is chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate.
What is the SMILES notation for chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate?
The canonical SMILES for chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate is C.ClCc1ccccc1.NS(=O)(=O)CCO.O=S(=O)([O-])CCOCc1ccccc1.
What is the InChIKey of chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate?
The InChIKey is VNNIZVUUCCVXNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4S.C7H7Cl.C2H7NO3S.CH4/c10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;3-7(5,6)2-1-4;/h1-5H,6-8H2,(H,10,11,12);1-5H,6H2;4H,1-2H2,(H2,3,5,6);1H4/p-1.
What are the key properties of chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate?
chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate has a molecular weight of 483.03 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate is sourced from PubChem (CID 161347735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).