(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride

C13H17ClO3S — CID 117466523

IUPAC(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride
SMILESCOc1ccc2c(c1CS(=O)(=O)Cl)CCCCC2
InChIInChI=1S/C13H17ClO3S/c1-17-13-8-7-10-5-3-2-4-6-11(10)12(13)9-18(14,15)16/h7-8H,2-6,9H2,1H3
InChIKeyWIYQEQNXPSSBCT-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.03
Rot. Bonds3

About (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride

(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride (PubChem CID 117466523) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride
PubChem CID117466523
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride
SMILESCOc1ccc2c(c1CS(=O)(=O)Cl)CCCCC2
InChIInChI=1S/C13H17ClO3S/c1-17-13-8-7-10-5-3-2-4-6-11(10)12(13)9-18(14,15)16/h7-8H,2-6,9H2,1H3
InChIKeyWIYQEQNXPSSBCT-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanol
CID 84674437
(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)methanesulfonyl chloride
CID 84710860
1-[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
CID 117368497
(2-hydroxy-6-methoxy-3-methylphenyl)methanesulfonyl chloride
CID 117380100
6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethanesulfonyl chloride
CID 84709599
3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373999
(4-methoxy-3-methylphenyl)methanesulfonyl chloride
CID 82239883
(2-methoxy-6-methylphenyl)methanesulfonyl chloride
CID 84698165
N-methoxy-1-(5-methoxy-2,3-dihydro-1H-inden-4-yl)methanamine
CID 117296336
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
CID 15938960

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride?
The IUPAC name of (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride (CID 117466523) is (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride.
What is the SMILES notation for (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride?
The canonical SMILES for (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride is COc1ccc2c(c1CS(=O)(=O)Cl)CCCCC2.
What is the InChIKey of (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride?
The InChIKey is WIYQEQNXPSSBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-17-13-8-7-10-5-3-2-4-6-11(10)12(13)9-18(14,15)16/h7-8H,2-6,9H2,1H3.
What are the key properties of (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride?
(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride has a molecular weight of 288.80 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride is sourced from PubChem (CID 117466523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).