4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride

C12H12ClNO3S — CID 82375199

IUPAC4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride
SMILESCOc1cccc(Cc2c[nH]c(S(=O)(=O)Cl)c2)c1
InChIInChI=1S/C12H12ClNO3S/c1-17-11-4-2-3-9(6-11)5-10-7-12(14-8-10)18(13,15)16/h2-4,6-8,14H,5H2,1H3
InChIKeySPWKZUGSBHYBDU-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.54
Rot. Bonds4

About 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride

4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride (PubChem CID 82375199) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride
PubChem CID82375199
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride
SMILESCOc1cccc(Cc2c[nH]c(S(=O)(=O)Cl)c2)c1
InChIInChI=1S/C12H12ClNO3S/c1-17-11-4-2-3-9(6-11)5-10-7-12(14-8-10)18(13,15)16/h2-4,6-8,14H,5H2,1H3
InChIKeySPWKZUGSBHYBDU-UHFFFAOYSA-N
XLogP2.54
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
2-[(3-methoxyphenyl)methyl]-1H-pyrrole
CID 12872045
(3-methoxyphenyl)(113C)methanol
CID 11593446
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[(3-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 11769880
1-chlorosulfonyloxy-3-methoxybenzene
CID 55280544
6-chloro-5-[(3-methoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 67492155
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
(3-methoxyphenyl)methanethiol
CID 10749403
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 70512473
(3-methoxyphenyl)methyl thiohypochlorite
CID 153381003
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride (CID 82375199) is 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride is COc1cccc(Cc2c[nH]c(S(=O)(=O)Cl)c2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride?
The InChIKey is SPWKZUGSBHYBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-17-11-4-2-3-9(6-11)5-10-7-12(14-8-10)18(13,15)16/h2-4,6-8,14H,5H2,1H3.
What are the key properties of 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride?
4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride has a molecular weight of 285.75 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-sulfonyl chloride is sourced from PubChem (CID 82375199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).